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Chemical ID: 5975059

Cc1ccc(cc1n2c(nnc2SCc3ccccc3)C(C)NC(=O)C4CCCC4)Cl

Chemical ID:

5975059

Name [?]:

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methyl-phenyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanecarboxamide

SMILES [?]:

Cc1ccc(cc1n2c(nnc2SCc3ccccc3)C(C)NC(=O)C4CCCC4)Cl

InChi [?]:

InChI=1/C24H27ClN4OS/c1-16-12-13-20(25)14-21(16)29-22(17(2)26-23(30)19-10-6-7-11-19)27-28-24(29)31-15-18-8-4-3-5-9-18/h3-5,8-9,12-14,17,19H,6-7,10-11,15H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,22,18,17,19,28,29,16,20,27,30,3,4,6,14,2,21,15,26,5,7,9,24,12,31,23,10,11,8,25,13/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCCCNCNNCSCCCCCCCCCNCOCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s15;d16;s17;d18;d15s19;s9;s21;s21;s23;d24;s24;s26;s27;s28;s26s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₄OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	15.1968
Area:	701.704
Solvation:	-2.34583
Coulombic:	-36.7066

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.016
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.24
LogP (Chemaxon):	5.53

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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