4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C20H22N4O2S — CID 91890547

IUPAC4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-14-4-6-15(7-5-14)13-24-18(21-22-20(24)26)16-8-10-23(11-9-16)19(25)17-3-2-12-27-17/h2-7,12,16H,8-11,13H2,1H3,(H,22,26)
InChIKeyPBKUJRUFQFHOMP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.01
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890547) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890547
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Cn2c(C3CCN(C(=O)c4cccs4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O2S/c1-14-4-6-15(7-5-14)13-24-18(21-22-20(24)26)16-8-10-23(11-9-16)19(25)17-3-2-12-27-17/h2-7,12,16H,8-11,13H2,1H3,(H,22,26)
InChIKeyPBKUJRUFQFHOMP-UHFFFAOYSA-N
XLogP3.01
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890547) is 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(Cn2c(C3CCN(C(=O)c4cccs4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is PBKUJRUFQFHOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14-4-6-15(7-5-14)13-24-18(21-22-20(24)26)16-8-10-23(11-9-16)19(25)17-3-2-12-27-17/h2-7,12,16H,8-11,13H2,1H3,(H,22,26).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 382.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).