N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine

C16H14ClFN4O — CID 130429247

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C16H14ClFN4O/c1-23-14-8-3-2-5-10(14)15-20-16(22-21-15)19-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3,(H2,19,20,21,22)
InChIKeyWSEMWCYLRYHWBF-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.88
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine

N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 130429247) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID130429247
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C16H14ClFN4O/c1-23-14-8-3-2-5-10(14)15-20-16(22-21-15)19-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3,(H2,19,20,21,22)
InChIKeyWSEMWCYLRYHWBF-UHFFFAOYSA-N
XLogP3.88
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 130429247) is N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1ccccc1-c1nc(NCc2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WSEMWCYLRYHWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-23-14-8-3-2-5-10(14)15-20-16(22-21-15)19-9-11-12(17)6-4-7-13(11)18/h2-8H,9H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 332.77 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).