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

C16H17N5OS — CID 3961312

IUPAC2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C16H17N5OS/c1-11(2)15(22)21-16(18-10-13-6-4-8-23-13)19-14(20-21)12-5-3-7-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)
InChIKeyVDUYGELMUIWSNH-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.31
Rot. Bonds5

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

2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3961312) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3961312
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C16H17N5OS/c1-11(2)15(22)21-16(18-10-13-6-4-8-23-13)19-14(20-21)12-5-3-7-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)
InChIKeyVDUYGELMUIWSNH-UHFFFAOYSA-N
XLogP3.31
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (CID 3961312) is 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is VDUYGELMUIWSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11(2)15(22)21-16(18-10-13-6-4-8-23-13)19-14(20-21)12-5-3-7-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 327.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 3961312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).