[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone

C17H22FN5O — CID 119471308

IUPAC[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCNCC2C)nn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-8-7-19-10-12(22)3)21-23(16)14-6-4-5-13(18)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyYPHVXIPQIUEHEN-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.96
Rot. Bonds3

About [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone

[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 119471308) 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-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID119471308
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCNCC2C)nn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-8-7-19-10-12(22)3)21-23(16)14-6-4-5-13(18)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyYPHVXIPQIUEHEN-UHFFFAOYSA-N
XLogP1.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119392110
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone (CID 119471308) is [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone is CC(C)c1nc(C(=O)N2CCNCC2C)nn1-c1cccc(F)c1.
What is the InChIKey of [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is YPHVXIPQIUEHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-8-7-19-10-12(22)3)21-23(16)14-6-4-5-13(18)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3.
What are the key properties of [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone?
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 331.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119471308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).