1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide

C17H22FN5O — CID 119511614

IUPAC1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC2CCCN2)nn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN5O/c1-11(2)16-21-15(17(24)20-10-13-6-4-8-19-13)22-23(16)14-7-3-5-12(18)9-14/h3,5,7,9,11,13,19H,4,6,8,10H2,1-2H3,(H,20,24)
InChIKeyBXEIDVGNKUMTMY-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.01
Rot. Bonds5

About 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 119511614) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID119511614
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC2CCCN2)nn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN5O/c1-11(2)16-21-15(17(24)20-10-13-6-4-8-19-13)22-23(16)14-7-3-5-12(18)9-14/h3,5,7,9,11,13,19H,4,6,8,10H2,1-2H3,(H,20,24)
InChIKeyBXEIDVGNKUMTMY-UHFFFAOYSA-N
XLogP2.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119392110
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119641238
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
1-(3-chlorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119511365
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308
5-fluoro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513769

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide (CID 119511614) is 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NCC2CCCN2)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is BXEIDVGNKUMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-11(2)16-21-15(17(24)20-10-13-6-4-8-19-13)22-23(16)14-7-3-5-12(18)9-14/h3,5,7,9,11,13,19H,4,6,8,10H2,1-2H3,(H,20,24).
What are the key properties of 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 119511614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).