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

C15H14Cl2N4O — CID 75458064

IUPACN-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2ccc(-c3cccc(Cl)c3Cl)o2)n1C
InChIInChI=1S/C15H14Cl2N4O/c1-9-19-20-15(21(9)2)18-8-10-6-7-13(22-10)11-4-3-5-12(16)14(11)17/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyIKBDJZLAHHBTJC-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.30
Rot. Bonds4

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

N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine (PubChem CID 75458064) has the molecular formula C15H14Cl2N4O and a molecular weight of 337.21 g/mol. Its IUPAC name is N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine
PubChem CID75458064
Molecular FormulaC15H14Cl2N4O
Molecular Weight337.21 g/mol
Exact Mass336.05
IUPAC NameN-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2ccc(-c3cccc(Cl)c3Cl)o2)n1C
InChIInChI=1S/C15H14Cl2N4O/c1-9-19-20-15(21(9)2)18-8-10-6-7-13(22-10)11-4-3-5-12(16)14(11)17/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeyIKBDJZLAHHBTJC-UHFFFAOYSA-N
XLogP4.30
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine (CID 75458064) is N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine is Cc1nnc(NCc2ccc(-c3cccc(Cl)c3Cl)o2)n1C.
What is the InChIKey of N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is IKBDJZLAHHBTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c1-9-19-20-15(21(9)2)18-8-10-6-7-13(22-10)11-4-3-5-12(16)14(11)17/h3-7H,8H2,1-2H3,(H,18,20).
What are the key properties of N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine?
N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 337.21 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-4,5-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 75458064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).