5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one

C16H19ClN4O2S — CID 90540765

IUPAC5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H19ClN4O2S/c1-19-16(23)21(11-2-3-11)14(18-19)10-6-8-20(9-7-10)15(22)12-4-5-13(17)24-12/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGHPBDGMCYNWZKK-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.65
Rot. Bonds3

About 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one

5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540765) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
PubChem CID90540765
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CC2)c1=O
InChIInChI=1S/C16H19ClN4O2S/c1-19-16(23)21(11-2-3-11)14(18-19)10-6-8-20(9-7-10)15(22)12-4-5-13(17)24-12/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyGHPBDGMCYNWZKK-UHFFFAOYSA-N
XLogP2.65
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one (CID 90540765) is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is GHPBDGMCYNWZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-19-16(23)21(11-2-3-11)14(18-19)10-6-8-20(9-7-10)15(22)12-4-5-13(17)24-12/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one?
5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 366.87 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).