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Chemical ID: 4497883

c1ccc(cc1)c2ccccc2NC(=O)CSc3nnc(n3N)C4CCCCC4

Chemical ID:

4497883

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2ccccc2NC(=O)CSc3nnc(n3N)C4CCCCC4

InChi [?]:

InChI=1/C22H25N5OS/c23-27-21(17-11-5-2-6-12-17)25-26-22(27)29-15-20(28)24-19-14-8-7-13-18(19)16-9-3-1-4-10-16/h1,3-4,7-10,13-14,17H,2,5-6,11-12,15,23H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,9,10,3,5,25,29,8,11,16,4,24,7,12,14,21,18,23,13,20,19,22,15,17/E:(3,4)(5,6)(9,10)(11,12)/rA:29nCCCCCCCCCCCCNCOCSCNNCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s21;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1107
Area:	642.446
Solvation:	-2.95041
Coulombic:	-45.5252

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	407.533
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	4.73
LogP (Chemaxon):	4.06

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value