2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H7N5O2S — CID 107791488

IUPAC2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2cnnc2SCC(=O)O)cc1C#N
InChIInChI=1S/C12H7N5O2S/c13-4-8-1-2-10(3-9(8)5-14)17-7-15-16-12(17)20-6-11(18)19/h1-3,7H,6H2,(H,18,19)
InChIKeyQWFUIQYAFXJTIT-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.19
Rot. Bonds4

About 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107791488) has the molecular formula C12H7N5O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107791488
Molecular FormulaC12H7N5O2S
Molecular Weight285.29 g/mol
Exact Mass285.03
IUPAC Name2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-n2cnnc2SCC(=O)O)cc1C#N
InChIInChI=1S/C12H7N5O2S/c13-4-8-1-2-10(3-9(8)5-14)17-7-15-16-12(17)20-6-11(18)19/h1-3,7H,6H2,(H,18,19)
InChIKeyQWFUIQYAFXJTIT-UHFFFAOYSA-N
XLogP1.19
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 112736146
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115564672
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62317719
(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
CID 2453714
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 24666894
N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 55632002

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107791488) is 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is N#Cc1ccc(-n2cnnc2SCC(=O)O)cc1C#N.
What is the InChIKey of 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QWFUIQYAFXJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2S/c13-4-8-1-2-10(3-9(8)5-14)17-7-15-16-12(17)20-6-11(18)19/h1-3,7H,6H2,(H,18,19).
What are the key properties of 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107791488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).