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Chemical ID: 4454805

Chemical ID:

4454805

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)Cc3ccccc3

InChi [?]:

InChI=1/C18H17ClN4OS/c1-23-16(11-13-5-3-2-4-6-13)21-22-18(23)25-12-17(24)20-15-9-7-14(19)8-10-15/h2-10H,11-12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,14,16,13,17,19,8,20,15,12,3,9,6,18,11,4,5,2,10,7/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCNCNNCSCCONCCCCCCClCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClN₄OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5907
Area:	592.353
Solvation:	-3.21816
Coulombic:	-33.4189

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	372.873
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.96
LogP (Chemaxon):	3.65

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