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

C13H13N3O2S — CID 977800

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c17-11(18)8-19-13-15-14-12(9-6-7-9)16(13)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)
InChIKeyKUMIKKAHZZHZOE-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.32
Rot. Bonds5

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 977800) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID977800
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C13H13N3O2S/c17-11(18)8-19-13-15-14-12(9-6-7-9)16(13)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18)
InChIKeyKUMIKKAHZZHZOE-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2082573
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)acetic ac id
CID 1151080
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2085903
methyl {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 2193613
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole
CID 2768535
2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060551
N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2545428

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 977800) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is KUMIKKAHZZHZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-11(18)8-19-13-15-14-12(9-6-7-9)16(13)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,17,18).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 977800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).