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

C11H9N5O2S — CID 29070858

IUPAC2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H9N5O2S/c12-5-7-1-3-8(4-2-7)10-14-15-11(16(10)13)19-6-9(17)18/h1-4H,6,13H2,(H,17,18)
InChIKeyPMUIRSONYGYZHX-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.71
Rot. Bonds4

About 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29070858) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29070858
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESN#Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C11H9N5O2S/c12-5-7-1-3-8(4-2-7)10-14-15-11(16(10)13)19-6-9(17)18/h1-4H,6,13H2,(H,17,18)
InChIKeyPMUIRSONYGYZHX-UHFFFAOYSA-N
XLogP0.71
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
2-[[4-amino-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071005
2-[[4-amino-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106753244
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(5-bromo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070983
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2650804
2-[[4-amino-5-(1-methyl-2-oxo-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114039741
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 937718
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337294
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 7170252

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29070858) is 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is N#Cc1ccc(-c2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PMUIRSONYGYZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c12-5-7-1-3-8(4-2-7)10-14-15-11(16(10)13)19-6-9(17)18/h1-4H,6,13H2,(H,17,18).
What are the key properties of 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 275.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29070858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).