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Chemical ID: 7296616

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)NCc4ccccc4

Chemical ID:

7296616

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)NCc4ccccc4

InChi [?]:

InChI=1/C24H28N4O2S/c1-30-21-14-12-19(13-15-21)23-26-27-24(28(23)20-10-6-3-7-11-20)31-17-22(29)25-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,29,17,28,30,16,18,27,31,15,19,5,7,4,8,25,21,26,6,14,3,22,9,12,24,10,11,13,23,2,20/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCOCCCCCCCNNCNCCCCCCSCCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₂S
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1091
Area:	686.689
Solvation:	-4.05815
Coulombic:	-43.1145

Bond Count [?]

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

Chemical Properties

Molecular Weight:	436.571
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.42
LogP (Chemaxon):	4.25

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