3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine

C13H11ClN4O — CID 82370656

IUPAC3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine
SMILESCc1ccc(-n2nnc(-c3ccco3)c2N)cc1Cl
InChIInChI=1S/C13H11ClN4O/c1-8-4-5-9(7-10(8)14)18-13(15)12(16-17-18)11-3-2-6-19-11/h2-7H,15H2,1H3
InChIKeyBHDXIBFYTXCKJC-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.07
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine

3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine (PubChem CID 82370656) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine
PubChem CID82370656
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine
SMILESCc1ccc(-n2nnc(-c3ccco3)c2N)cc1Cl
InChIInChI=1S/C13H11ClN4O/c1-8-4-5-9(7-10(8)14)18-13(15)12(16-17-18)11-3-2-6-19-11/h2-7H,15H2,1H3
InChIKeyBHDXIBFYTXCKJC-UHFFFAOYSA-N
XLogP3.07
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine (CID 82370656) is 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine is Cc1ccc(-n2nnc(-c3ccco3)c2N)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine?
The InChIKey is BHDXIBFYTXCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-8-4-5-9(7-10(8)14)18-13(15)12(16-17-18)11-3-2-6-19-11/h2-7H,15H2,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine?
3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine has a molecular weight of 274.71 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine is sourced from PubChem (CID 82370656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).