1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C17H23FN6O — CID 84597985

IUPAC1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCc1ccc(F)c(N2CCCC(NC(=O)NC(C)c3ncn[nH]3)C2)c1
InChIInChI=1S/C17H23FN6O/c1-11-5-6-14(18)15(8-11)24-7-3-4-13(9-24)22-17(25)21-12(2)16-19-10-20-23-16/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3,(H,19,20,23)(H2,21,22,25)
InChIKeyZUBMMXVASDIACU-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.28
Rot. Bonds4

About 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 84597985) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID84597985
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCc1ccc(F)c(N2CCCC(NC(=O)NC(C)c3ncn[nH]3)C2)c1
InChIInChI=1S/C17H23FN6O/c1-11-5-6-14(18)15(8-11)24-7-3-4-13(9-24)22-17(25)21-12(2)16-19-10-20-23-16/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3,(H,19,20,23)(H2,21,22,25)
InChIKeyZUBMMXVASDIACU-UHFFFAOYSA-N
XLogP2.28
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea 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-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 84597985) is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is Cc1ccc(F)c(N2CCCC(NC(=O)NC(C)c3ncn[nH]3)C2)c1.
What is the InChIKey of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is ZUBMMXVASDIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-11-5-6-14(18)15(8-11)24-7-3-4-13(9-24)22-17(25)21-12(2)16-19-10-20-23-16/h5-6,8,10,12-13H,3-4,7,9H2,1-2H3,(H,19,20,23)(H2,21,22,25).
What are the key properties of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 84597985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).