1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone

C15H14N4OS — CID 2976015

IUPAC1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C15H14N4OS/c1-11(20)19-15(16-10-13-8-5-9-21-13)17-14(18-19)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,16,17,18)
InChIKeyPQTZOZLPXPWAAL-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone

1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (PubChem CID 2976015) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
PubChem CID2976015
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C15H14N4OS/c1-11(20)19-15(16-10-13-8-5-9-21-13)17-14(18-19)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,16,17,18)
InChIKeyPQTZOZLPXPWAAL-UHFFFAOYSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (CID 2976015) is 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1.
What is the InChIKey of 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is PQTZOZLPXPWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-11(20)19-15(16-10-13-8-5-9-21-13)17-14(18-19)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,16,17,18).
What are the key properties of 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 298.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 2976015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).