ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5891301

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)Cc4ccccc4)Cl

Chemical ID:

5891301

Name [?]:

N-[1-[4-(5-chloro-2-methyl-phenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenyl-acetamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3cccc(c3)OC)C(C)NC(=O)Cc4ccccc4)Cl

InChi [?]:

InChI=1/C27H27ClN4O2S/c1-18-12-13-22(28)16-24(18)32-26(19(2)29-25(33)15-20-8-5-4-6-9-20)30-31-27(32)35-17-21-10-7-11-23(14-21)34-3/h4-14,16,19H,15,17H2,1-3H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,24,22,32,31,33,17,30,34,16,18,3,4,20,28,6,14,2,23,29,15,5,19,7,26,9,12,35,25,10,11,8,27,21,13/E:(5,6)(8,9)/rA:35cCCCCCCCNCNNCSCCCCCCCOCCCNCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s9;s23;s23;s25;d26;s26;s28;s29;d30;s31;d32;d29s33;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₄O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.9599
Area:	773.462
Solvation:	-4.37661
Coulombic:	-43.2864

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.048
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.34
LogP (Chemaxon):	5.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value