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

C14H13N5OS — CID 2980597

IUPAC1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C14H13N5OS/c1-10(20)19-14(16-9-12-5-3-7-21-12)17-13(18-19)11-4-2-6-15-8-11/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyMSSONLYTKLKLNM-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.67
Rot. Bonds4

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

1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (PubChem CID 2980597) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
PubChem CID2980597
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C14H13N5OS/c1-10(20)19-14(16-9-12-5-3-7-21-12)17-13(18-19)11-4-2-6-15-8-11/h2-8H,9H2,1H3,(H,16,17,18)
InChIKeyMSSONLYTKLKLNM-UHFFFAOYSA-N
XLogP2.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (CID 2980597) is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is MSSONLYTKLKLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-10(20)19-14(16-9-12-5-3-7-21-12)17-13(18-19)11-4-2-6-15-8-11/h2-8H,9H2,1H3,(H,16,17,18).
What are the key properties of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 299.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 2980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).