4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

C14H18N4O — CID 81479889

IUPAC4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(C3CCCCN3)n[nH]c2=O)c1
InChIInChI=1S/C14H18N4O/c1-10-5-4-6-11(9-10)18-13(16-17-14(18)19)12-7-2-3-8-15-12/h4-6,9,12,15H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyUCXDXOFUJIDUIC-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.68
Rot. Bonds2

About 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81479889) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81479889
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-n2c(C3CCCCN3)n[nH]c2=O)c1
InChIInChI=1S/C14H18N4O/c1-10-5-4-6-11(9-10)18-13(16-17-14(18)19)12-7-2-3-8-15-12/h4-6,9,12,15H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyUCXDXOFUJIDUIC-UHFFFAOYSA-N
XLogP1.68
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (CID 81479889) is 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is Cc1cccc(-n2c(C3CCCCN3)n[nH]c2=O)c1.
What is the InChIKey of 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is UCXDXOFUJIDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-5-4-6-11(9-10)18-13(16-17-14(18)19)12-7-2-3-8-15-12/h4-6,9,12,15H,2-3,7-8H2,1H3,(H,17,19).
What are the key properties of 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 258.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81479889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).