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Chemical ID: 7277379

CN(c1ccccc1)C(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC

Chemical ID:

7277379

Name [?]:

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

SMILES [?]:

CN(c1ccccc1)C(=O)CSc2nnc(n2C3CCCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H28N4O2S/c1-27(19-9-5-3-6-10-19)22(29)17-31-24-26-25-23(18-13-15-21(30-2)16-14-18)28(24)20-11-7-4-8-12-20/h3,5-6,9-10,13-16,20H,4,7-8,11-12,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,6,21,5,7,20,22,4,8,19,23,25,29,26,28,11,24,3,18,27,9,16,13,15,14,2,17,10,30,12/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCNCCCCCCCOCSCNNCNCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;s20;s21;s18s22;s16;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.4577
Area:	670.204
Solvation:	-4.29742
Coulombic:	-37.2531

Bond Count [?]

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

Chemical Properties

Molecular Weight:	436.571
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.42
LogP (Chemaxon):	4.4

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