[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone

C22H22FN5O — CID 120736498

IUPAC[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C22H22FN5O/c23-18-3-1-2-17(12-18)19-13-24-10-11-28(19)22(29)16-8-6-15(7-9-16)21-25-20(26-27-21)14-4-5-14/h1-3,6-9,12,14,19,24H,4-5,10-11,13H2,(H,25,26,27)
InChIKeyXPLJBPBHNGSERN-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.27
Rot. Bonds4

About [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone

[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 120736498) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
PubChem CID120736498
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C22H22FN5O/c23-18-3-1-2-17(12-18)19-13-24-10-11-28(19)22(29)16-8-6-15(7-9-16)21-25-20(26-27-21)14-4-5-14/h1-3,6-9,12,14,19,24H,4-5,10-11,13H2,(H,25,26,27)
InChIKeyXPLJBPBHNGSERN-UHFFFAOYSA-N
XLogP3.27
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[2-(3-fluorophenyl)piperazin-1-yl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
CID 120737836
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 120737064
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one;hydrochloride
CID 120736893
(3,4-dimethylphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737461
2,3-dihydro-1H-inden-5-yl-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737068
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one;hydrochloride
CID 120736657
[4-(4-ethylpiperazin-1-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737828
[2-(3-fluorophenyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 120736320
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806
N,N-diethyl-4-[2-(3-fluorophenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120736229

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone (CID 120736498) is [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XPLJBPBHNGSERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-18-3-1-2-17(12-18)19-13-24-10-11-28(19)22(29)16-8-6-15(7-9-16)21-25-20(26-27-21)14-4-5-14/h1-3,6-9,12,14,19,24H,4-5,10-11,13H2,(H,25,26,27).
What are the key properties of [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone?
[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 391.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(3-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120736498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).