1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide

C15H15FN4O2 — CID 126800803

IUPAC1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESC#CCC(CO)NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN4O2/c1-3-4-12(9-21)18-15(22)14-17-10(2)20(19-14)13-7-5-11(16)6-8-13/h1,5-8,12,21H,4,9H2,2H3,(H,18,22)
InChIKeyCFWAMTOTVFYNFK-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.83
Rot. Bonds5

About 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 126800803) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID126800803
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESC#CCC(CO)NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H15FN4O2/c1-3-4-12(9-21)18-15(22)14-17-10(2)20(19-14)13-7-5-11(16)6-8-13/h1,5-8,12,21H,4,9H2,2H3,(H,18,22)
InChIKeyCFWAMTOTVFYNFK-UHFFFAOYSA-N
XLogP0.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 60566161
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 25333145
1-(4-fluorophenyl)-5-methyl-N-(2-phenylphenyl)-1,2,4-triazole-3-carboxamide
CID 24508971
2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241397
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 98445975

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 126800803) is 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide is C#CCC(CO)NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is CFWAMTOTVFYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-3-4-12(9-21)18-15(22)14-17-10(2)20(19-14)13-7-5-11(16)6-8-13/h1,5-8,12,21H,4,9H2,2H3,(H,18,22).
What are the key properties of 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 302.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(1-hydroxypent-4-yn-2-yl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 126800803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).