5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

C13H13N5O2S — CID 25167317

IUPAC5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCn1cncn1)c1cc(-c2cccs2)on1
InChIInChI=1S/C13H13N5O2S/c19-13(15-4-2-5-18-9-14-8-16-18)10-7-11(20-17-10)12-3-1-6-21-12/h1,3,6-9H,2,4-5H2,(H,15,19)
InChIKeyIMCKMDQAPIFXAK-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.81
Rot. Bonds6

About 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide (PubChem CID 25167317) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
PubChem CID25167317
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCn1cncn1)c1cc(-c2cccs2)on1
InChIInChI=1S/C13H13N5O2S/c19-13(15-4-2-5-18-9-14-8-16-18)10-7-11(20-17-10)12-3-1-6-21-12/h1,3,6-9H,2,4-5H2,(H,15,19)
InChIKeyIMCKMDQAPIFXAK-UHFFFAOYSA-N
XLogP1.81
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide (CID 25167317) is 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide is O=C(NCCCn1cncn1)c1cc(-c2cccs2)on1.
What is the InChIKey of 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IMCKMDQAPIFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c19-13(15-4-2-5-18-9-14-8-16-18)10-7-11(20-17-10)12-3-1-6-21-12/h1,3,6-9H,2,4-5H2,(H,15,19).
What are the key properties of 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide?
5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide has a molecular weight of 303.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25167317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).