1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C19H27FN6O — CID 119392110

IUPAC1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCCCN2CCNCC2)nn1-c1cccc(F)c1
InChIInChI=1S/C19H27FN6O/c1-14(2)18-23-17(24-26(18)16-6-3-5-15(20)13-16)19(27)22-7-4-10-25-11-8-21-9-12-25/h3,5-6,13-14,21H,4,7-12H2,1-2H3,(H,22,27)
InChIKeyGZWKUHJWWWFUQO-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.55
Rot. Bonds7

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

1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 119392110) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID119392110
Molecular FormulaC19H27FN6O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC Name1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCCCN2CCNCC2)nn1-c1cccc(F)c1
InChIInChI=1S/C19H27FN6O/c1-14(2)18-23-17(24-26(18)16-6-3-5-15(20)13-16)19(27)22-7-4-10-25-11-8-21-9-12-25/h3,5-6,13-14,21H,4,7-12H2,1-2H3,(H,22,27)
InChIKeyGZWKUHJWWWFUQO-UHFFFAOYSA-N
XLogP1.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308
1-(3-fluorophenyl)-3,6-dimethyl-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928060
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
7-fluoro-2-methyl-N-(3-piperazin-1-ylpropyl)quinoline-3-carboxamide;dihydrochloride
CID 119392326
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119393049
1-(4-fluorophenyl)-2,5-dimethyl-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119393216

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 119392110) is 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NCCCN2CCNCC2)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is GZWKUHJWWWFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-14(2)18-23-17(24-26(18)16-6-3-5-15(20)13-16)19(27)22-7-4-10-25-11-8-21-9-12-25/h3,5-6,13-14,21H,4,7-12H2,1-2H3,(H,22,27).
What are the key properties of 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(3-piperazin-1-ylpropyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 119392110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).