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

C14H15N3O2S — CID 115391713

IUPAC2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CCC2)n1-c1ccccc1
InChIInChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(10-5-4-6-10)17(14)11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2,(H,18,19)
InChIKeyLEZWXAJNNSMHRX-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.71
Rot. Bonds5

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

2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115391713) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115391713
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CCC2)n1-c1ccccc1
InChIInChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(10-5-4-6-10)17(14)11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2,(H,18,19)
InChIKeyLEZWXAJNNSMHRX-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(3R)-1-methylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95229034
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CID 2637094
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115391713) is 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CCC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is LEZWXAJNNSMHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-12(19)9-20-14-16-15-13(10-5-4-6-10)17(14)11-7-2-1-3-8-11/h1-3,7-8,10H,4-6,9H2,(H,18,19).
What are the key properties of 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115391713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).