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

C17H13N5OS2 — CID 2982856

IUPAC[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C17H13N5OS2/c23-16(14-6-3-9-25-14)22-17(19-11-13-5-2-8-24-13)20-15(21-22)12-4-1-7-18-10-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVPUAXBJTSJWLHJ-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.76
Rot. Bonds5

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

[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2982856) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2982856
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC Name[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(-c2cccnc2)nc1NCc1cccs1
InChIInChI=1S/C17H13N5OS2/c23-16(14-6-3-9-25-14)22-17(19-11-13-5-2-8-24-13)20-15(21-22)12-4-1-7-18-10-12/h1-10H,11H2,(H,19,20,21)
InChIKeyVPUAXBJTSJWLHJ-UHFFFAOYSA-N
XLogP3.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2982856) is [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(-c2cccnc2)nc1NCc1cccs1.
What is the InChIKey of [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VPUAXBJTSJWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS2/c23-16(14-6-3-9-25-14)22-17(19-11-13-5-2-8-24-13)20-15(21-22)12-4-1-7-18-10-12/h1-10H,11H2,(H,19,20,21).
What are the key properties of [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 367.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2982856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).