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Chemical ID: 5435432

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)Nc5cccc(c5)C#N

Chemical ID:

5435432

Name [?]:

N-(3-cyanophenyl)-2-[[4-cyclohexyl-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)Nc5cccc(c5)C#N

InChi [?]:

InChI=1/C28H27N5OS/c29-18-20-8-6-12-23(16-20)30-27(34)19-35-28-32-31-26(33(28)24-13-2-1-3-14-24)17-22-11-7-10-21-9-4-5-15-25(21)22/h4-12,15-16,24H,1-3,13-14,17,19H2,(H,30,34)

InChi Info:

AuxInfo=1/1/N:20,19,21,1,2,30,8,31,6,7,9,29,18,22,3,33,11,34,24,32,5,10,28,17,4,12,25,15,35,27,13,14,16,26,23/E:(2,3)(13,14)/rA:35nCCCCCCCCCCCCNNCNCCCCCCSCCONCCCCCCCN/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;t34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₅OS
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4474
Area:	726.427
Solvation:	-3.71332
Coulombic:	-37.9188

Bond Count [?]

All:	39
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	481.613
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.16
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