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Chemical ID: 4119501

Chemical ID:

4119501

Name [?]:

2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

SMILES [?]:

c1ccc(cc1)c2[nH]c(nn2)SCC(=O)O

InChi [?]:

InChI=1/C10H9N3O2S/c14-8(15)6-16-10-11-9(12-13-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,13,4,14,7,9,8,11,10,15,16,12/E:(2,3)(4,5)(14,15)/rA:16nCCCCCCCNCNNSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;d7s10;s9;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₉N₃O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00663
Area:	419.998
Solvation:	-2.49331
Coulombic:	-43.7111

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	235.263
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.87
LogP (Chemaxon):	1.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value