1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine

C16H22FN5 — CID 123951238

IUPAC1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine
SMILESCc1nc(CN2CCN(c3ccc(F)cc3)CC2C)nn1C
InChIInChI=1S/C16H22FN5/c1-12-10-22(15-6-4-14(17)5-7-15)9-8-21(12)11-16-18-13(2)20(3)19-16/h4-7,12H,8-11H2,1-3H3
InChIKeyQOMRXSWPOGKDGD-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.97
Rot. Bonds3

About 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine

1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine (PubChem CID 123951238) has the molecular formula C16H22FN5 and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine.

Molecular Properties

Compound Name1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine
PubChem CID123951238
Molecular FormulaC16H22FN5
Molecular Weight303.39 g/mol
Exact Mass303.19
IUPAC Name1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine
SMILESCc1nc(CN2CCN(c3ccc(F)cc3)CC2C)nn1C
InChIInChI=1S/C16H22FN5/c1-12-10-22(15-6-4-14(17)5-7-15)9-8-21(12)11-16-18-13(2)20(3)19-16/h4-7,12H,8-11H2,1-3H3
InChIKeyQOMRXSWPOGKDGD-UHFFFAOYSA-N
XLogP1.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine?
The IUPAC name of 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine (CID 123951238) is 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine.
What is the SMILES notation for 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine?
The canonical SMILES for 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine is Cc1nc(CN2CCN(c3ccc(F)cc3)CC2C)nn1C.
What is the InChIKey of 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine?
The InChIKey is QOMRXSWPOGKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-12-10-22(15-6-4-14(17)5-7-15)9-8-21(12)11-16-18-13(2)20(3)19-16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine?
1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine has a molecular weight of 303.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)-2-methylpiperazine is sourced from PubChem (CID 123951238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).