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

C16H17N5OS — CID 4011449

IUPAC1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C16H17N5OS/c1-2-5-14(22)21-16(18-11-13-7-4-9-23-13)19-15(20-21)12-6-3-8-17-10-12/h3-4,6-10H,2,5,11H2,1H3,(H,18,19,20)
InChIKeyXDHDMDAJMYZOHN-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.45
Rot. Bonds6

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

1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 4011449) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID4011449
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C16H17N5OS/c1-2-5-14(22)21-16(18-11-13-7-4-9-23-13)19-15(20-21)12-6-3-8-17-10-12/h3-4,6-10H,2,5,11H2,1H3,(H,18,19,20)
InChIKeyXDHDMDAJMYZOHN-UHFFFAOYSA-N
XLogP3.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.45
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]butan-1-one?
The IUPAC name of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one (CID 4011449) is 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is XDHDMDAJMYZOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-2-5-14(22)21-16(18-11-13-7-4-9-23-13)19-15(20-21)12-6-3-8-17-10-12/h3-4,6-10H,2,5,11H2,1H3,(H,18,19,20).
What are the key properties of 1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one?
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 327.41 g/mol, XLogP of 3.45, 6 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]butan-1-one is sourced from PubChem (CID 4011449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).