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Chemical ID: 7299281

Cc1ccc(cc1)n2c(nnc2SCC(=O)NC3CCCC3)c4ccc(cc4)OC

Chemical ID:

7299281

Name [?]:

N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(nnc2SCC(=O)NC3CCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H26N4O2S/c1-16-7-11-19(12-8-16)27-22(17-9-13-20(29-2)14-10-17)25-26-23(27)30-15-21(28)24-18-5-3-4-6-18/h7-14,18H,3-6,15H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,20,21,19,22,3,7,24,28,4,6,25,27,14,2,23,18,5,26,15,9,12,17,10,11,8,16,29,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCNCNNCSCCONCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s19;s20;s18s21;s9;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₂S
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6344
Area:	660.842
Solvation:	-3.88664
Coulombic:	-41.8525

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.544
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.14
LogP (Chemaxon):	3.95

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