1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C14H13N5OS — CID 126610142

IUPAC1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13N5OS/c1-10(20)9-21-14-16-13(17-18-14)11-7-15-19(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyJFYYRZFPDLTDNH-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.34
Rot. Bonds5

About 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610142) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610142
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C14H13N5OS/c1-10(20)9-21-14-16-13(17-18-14)11-7-15-19(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyJFYYRZFPDLTDNH-UHFFFAOYSA-N
XLogP2.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Related Compounds

1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610134
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
2-[[5-[1-[3-[3-[3-(2-oxo-2-propoxyethyl)sulfanyl-1H-1,2,4-triazol-5-yl]quinolin-5-yl]phenyl]pyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123851015
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610146
3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 167810909
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-(1-phenylpyrazol-4-yl)-1H-imidazole-5-carboxylic acid
CID 62251348
1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610136
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3922681
ethyl 3-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazole-5-carboxylate
CID 63381269
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 684403

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610142) is 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is JFYYRZFPDLTDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-10(20)9-21-14-16-13(17-18-14)11-7-15-19(8-11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,16,17,18).
What are the key properties of 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 299.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).