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

C15H15N5OS — CID 3978169

IUPAC1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C15H15N5OS/c1-2-13(21)20-15(17-10-12-6-4-8-22-12)18-14(19-20)11-5-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyUSPONIIDTPKNCY-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.06
Rot. Bonds5

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

1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3978169) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3978169
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C15H15N5OS/c1-2-13(21)20-15(17-10-12-6-4-8-22-12)18-14(19-20)11-5-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18,19)
InChIKeyUSPONIIDTPKNCY-UHFFFAOYSA-N
XLogP3.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.06
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]propan-1-one?
The IUPAC name of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (CID 3978169) is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is USPONIIDTPKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-2-13(21)20-15(17-10-12-6-4-8-22-12)18-14(19-20)11-5-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 313.39 g/mol, XLogP of 3.06, 5 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]propan-1-one is sourced from PubChem (CID 3978169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).