ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7295269

Chemical ID:

7295269

Name [?]:

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

SMILES [?]:

Cc1ccccc1n2c(nnc2SCC(=O)NC)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H17ClN4OS/c1-12-5-3-4-6-15(12)23-17(13-7-9-14(19)10-8-13)21-22-18(23)25-11-16(24)20-2/h3-10H,11H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,18,4,5,3,6,20,24,21,23,14,2,19,22,7,15,9,12,25,17,10,11,8,16,13/E:(7,8)(9,10)/rA:25nCCCCCCCNCNNCSCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s9;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClN₄OS
All Atoms:	42
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8113
Area:	576.396
Solvation:	-2.59864
Coulombic:	-35.1755

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	372.873
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.38
LogP (Chemaxon):	3.53

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