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

C13H11ClN4O — CID 46263916

IUPACN-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
SMILESClc1cccc(CNc2n[nH]c(-c3ccco3)n2)c1
InChIInChI=1S/C13H11ClN4O/c14-10-4-1-3-9(7-10)8-15-13-16-12(17-18-13)11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyXSVSHURBDAAFDF-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.33
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 46263916) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID46263916
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC NameN-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
SMILESClc1cccc(CNc2n[nH]c(-c3ccco3)n2)c1
InChIInChI=1S/C13H11ClN4O/c14-10-4-1-3-9(7-10)8-15-13-16-12(17-18-13)11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyXSVSHURBDAAFDF-UHFFFAOYSA-N
XLogP3.33
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine (CID 46263916) is N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine is Clc1cccc(CNc2n[nH]c(-c3ccco3)n2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is XSVSHURBDAAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-10-4-1-3-9(7-10)8-15-13-16-12(17-18-13)11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine?
N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 274.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 46263916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).