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

C14H16N4OS — CID 893136

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4OS/c19-12(18-8-4-5-9-18)10-20-14-15-13(16-17-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16,17)
InChIKeyLBTKAQHTJIDQHS-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.19
Rot. Bonds4

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

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 893136) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID893136
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C14H16N4OS/c19-12(18-8-4-5-9-18)10-20-14-15-13(16-17-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16,17)
InChIKeyLBTKAQHTJIDQHS-UHFFFAOYSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.19
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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 893136) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)N1CCCC1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is LBTKAQHTJIDQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-12(18-8-4-5-9-18)10-20-14-15-13(16-17-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16,17).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 288.38 g/mol, XLogP of 2.19, 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 893136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).