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Chemical ID: 4464909

Chemical ID:

4464909

Name [?]:

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

SMILES [?]:

c1cc(ccc1n2c(nnc2SCC(=O)N)c3ccncc3)Cl

InChi [?]:

InChI=1/C15H12ClN5OS/c16-11-1-3-12(4-2-11)21-14(10-5-7-18-8-6-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,18,22,19,21,13,17,3,6,14,8,11,23,16,20,9,10,7,15,12/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCNCNNCSCCONCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s8;s17;d18;s19;d20;d17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂ClN₅OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0087
Area:	534.62
Solvation:	-3.35683
Coulombic:	-41.8184

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.808
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.38
LogP (Chemaxon):	1.51

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