2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline

C13H12N4O — CID 14031874

IUPAC2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline
SMILESCNc1ccccc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C13H12N4O/c1-14-10-6-3-2-5-9(10)12-15-13(17-16-12)11-7-4-8-18-11/h2-8,14H,1H3,(H,15,16,17)
InChIKeyNDMGUUWNHBBFSZ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.77
Rot. Bonds3

About 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline

2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline (PubChem CID 14031874) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline
PubChem CID14031874
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline
SMILESCNc1ccccc1-c1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C13H12N4O/c1-14-10-6-3-2-5-9(10)12-15-13(17-16-12)11-7-4-8-18-11/h2-8,14H,1H3,(H,15,16,17)
InChIKeyNDMGUUWNHBBFSZ-UHFFFAOYSA-N
XLogP2.77
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline?
The IUPAC name of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline (CID 14031874) is 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline.
What is the SMILES notation for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline?
The canonical SMILES for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline is CNc1ccccc1-c1n[nH]c(-c2ccco2)n1.
What is the InChIKey of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline?
The InChIKey is NDMGUUWNHBBFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-14-10-6-3-2-5-9(10)12-15-13(17-16-12)11-7-4-8-18-11/h2-8,14H,1H3,(H,15,16,17).
What are the key properties of 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline?
2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline has a molecular weight of 240.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylaniline is sourced from PubChem (CID 14031874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).