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

C14H24N4OS — CID 51108121

IUPAC2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCc1nnc(SC(C)C(=O)N2CCC(C)CC2)n1C
InChIInChI=1S/C14H24N4OS/c1-5-12-15-16-14(17(12)4)20-11(3)13(19)18-8-6-10(2)7-9-18/h10-11H,5-9H2,1-4H3
InChIKeyQKVCYZXJTYLHSV-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.12
Rot. Bonds4

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

2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 51108121) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID51108121
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCc1nnc(SC(C)C(=O)N2CCC(C)CC2)n1C
InChIInChI=1S/C14H24N4OS/c1-5-12-15-16-14(17(12)4)20-11(3)13(19)18-8-6-10(2)7-9-18/h10-11H,5-9H2,1-4H3
InChIKeyQKVCYZXJTYLHSV-UHFFFAOYSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 51108121) is 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is CCc1nnc(SC(C)C(=O)N2CCC(C)CC2)n1C.
What is the InChIKey of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is QKVCYZXJTYLHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-5-12-15-16-14(17(12)4)20-11(3)13(19)18-8-6-10(2)7-9-18/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one?
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 296.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 51108121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).