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

C17H22FN5O — CID 119416977

IUPAC1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCCNCC2)nn1-c1ccccc1F
InChIInChI=1S/C17H22FN5O/c1-12(2)16-20-15(17(24)22-10-5-8-19-9-11-22)21-23(16)14-7-4-3-6-13(14)18/h3-4,6-7,12,19H,5,8-11H2,1-2H3
InChIKeyPYBBCWUDAPEJPK-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.97
Rot. Bonds3

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

1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (PubChem CID 119416977) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
PubChem CID119416977
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCCNCC2)nn1-c1ccccc1F
InChIInChI=1S/C17H22FN5O/c1-12(2)16-20-15(17(24)22-10-5-8-19-9-11-22)21-23(16)14-7-4-3-6-13(14)18/h3-4,6-7,12,19H,5,8-11H2,1-2H3
InChIKeyPYBBCWUDAPEJPK-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone with MolForge

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 120746177
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119375282
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336
1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 120882636
1-(2-fluorophenyl)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 126774336

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (CID 119416977) is 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is CC(C)c1nc(C(=O)N2CCCNCC2)nn1-c1ccccc1F.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The InChIKey is PYBBCWUDAPEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-12(2)16-20-15(17(24)22-10-5-8-19-9-11-22)21-23(16)14-7-4-3-6-13(14)18/h3-4,6-7,12,19H,5,8-11H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 119416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).