1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride

C16H21ClFN5O — CID 120601585

IUPAC1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCN1.Cl
InChIInChI=1S/C16H20FN5O.ClH/c1-11-7-14(5-6-18-11)19-16(23)15-10-22(21-20-15)9-12-3-2-4-13(17)8-12;/h2-4,8,10-11,14,18H,5-7,9H2,1H3,(H,19,23);1H
InChIKeyDEOMFBAEUGZTPL-UHFFFAOYSA-N
MW353.83 g/mol
LogP1.76
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride

1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride (PubChem CID 120601585) has the molecular formula C16H21ClFN5O and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
PubChem CID120601585
Molecular FormulaC16H21ClFN5O
Molecular Weight353.83 g/mol
Exact Mass353.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
SMILESCC1CC(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCN1.Cl
InChIInChI=1S/C16H20FN5O.ClH/c1-11-7-14(5-6-18-11)19-16(23)15-10-22(21-20-15)9-12-3-2-4-13(17)8-12;/h2-4,8,10-11,14,18H,5-7,9H2,1H3,(H,19,23);1H
InChIKeyDEOMFBAEUGZTPL-UHFFFAOYSA-N
XLogP1.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
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N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
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1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
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N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
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1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride (CID 120601585) is 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride is CC1CC(NC(=O)c2cn(Cc3cccc(F)c3)nn2)CCN1.Cl.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride?
The InChIKey is DEOMFBAEUGZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O.ClH/c1-11-7-14(5-6-18-11)19-16(23)15-10-22(21-20-15)9-12-3-2-4-13(17)8-12;/h2-4,8,10-11,14,18H,5-7,9H2,1H3,(H,19,23);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride?
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride has a molecular weight of 353.83 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120601585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).