N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

C16H14ClFN4O — CID 4727403

IUPACN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1COc1ccc(Cl)cc1CNn1cnnc1
InChIInChI=1S/C16H14ClFN4O/c17-14-5-6-16(23-9-12-3-1-2-4-15(12)18)13(7-14)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2
InChIKeyMNLTVJJUJQHYGM-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.39
Rot. Bonds6

About N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 4727403) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID4727403
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC NameN-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESFc1ccccc1COc1ccc(Cl)cc1CNn1cnnc1
InChIInChI=1S/C16H14ClFN4O/c17-14-5-6-16(23-9-12-3-1-2-4-15(12)18)13(7-14)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2
InChIKeyMNLTVJJUJQHYGM-UHFFFAOYSA-N
XLogP3.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (CID 4727403) is N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is Fc1ccccc1COc1ccc(Cl)cc1CNn1cnnc1.
What is the InChIKey of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is MNLTVJJUJQHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c17-14-5-6-16(23-9-12-3-1-2-4-15(12)18)13(7-14)8-21-22-10-19-20-11-22/h1-7,10-11,21H,8-9H2.
What are the key properties of N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 332.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4727403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).