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

C16H21ClN4O2S — CID 90541314

IUPAC5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccc(Cl)s3)C2)nn(C)c1=O
InChIInChI=1S/C16H21ClN4O2S/c1-10(2)21-14(18-19(3)16(21)23)11-5-4-8-20(9-11)15(22)12-6-7-13(17)24-12/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVZLVYAQWMQJUJS-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.90
Rot. Bonds3

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

5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541314) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541314
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccc(Cl)s3)C2)nn(C)c1=O
InChIInChI=1S/C16H21ClN4O2S/c1-10(2)21-14(18-19(3)16(21)23)11-5-4-8-20(9-11)15(22)12-6-7-13(17)24-12/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVZLVYAQWMQJUJS-UHFFFAOYSA-N
XLogP2.90
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.90
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-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541314) is 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3ccc(Cl)s3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is VZLVYAQWMQJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-10(2)21-14(18-19(3)16(21)23)11-5-4-8-20(9-11)15(22)12-6-7-13(17)24-12/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 368.89 g/mol, XLogP of 2.90, 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-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).