2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C15H18N4OS — CID 767935

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C15H18N4OS/c20-13(19-9-5-2-6-10-19)11-21-15-16-14(17-18-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17,18)
InChIKeyBIZAQLNMDJHGTL-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.58
Rot. Bonds4

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 767935) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID767935
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C15H18N4OS/c20-13(19-9-5-2-6-10-19)11-21-15-16-14(17-18-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17,18)
InChIKeyBIZAQLNMDJHGTL-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 767935) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCCC1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is BIZAQLNMDJHGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-13(19-9-5-2-6-10-19)11-21-15-16-14(17-18-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,17,18).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 302.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 767935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).