3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C14H20N6OS — CID 71999582

IUPAC3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCc1nnc(SC2CCCN(c3cnn(C)c3)C2=O)n1C
InChIInChI=1S/C14H20N6OS/c1-4-12-16-17-14(19(12)3)22-11-6-5-7-20(13(11)21)10-8-15-18(2)9-10/h8-9,11H,4-7H2,1-3H3
InChIKeyPFXPBIKGFBAAHB-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.40
Rot. Bonds4

About 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 71999582) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID71999582
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCCc1nnc(SC2CCCN(c3cnn(C)c3)C2=O)n1C
InChIInChI=1S/C14H20N6OS/c1-4-12-16-17-14(19(12)3)22-11-6-5-7-20(13(11)21)10-8-15-18(2)9-10/h8-9,11H,4-7H2,1-3H3
InChIKeyPFXPBIKGFBAAHB-UHFFFAOYSA-N
XLogP1.40
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 71999582) is 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CCc1nnc(SC2CCCN(c3cnn(C)c3)C2=O)n1C.
What is the InChIKey of 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is PFXPBIKGFBAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-4-12-16-17-14(19(12)3)22-11-6-5-7-20(13(11)21)10-8-15-18(2)9-10/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 320.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 71999582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).