1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine

C10H8ClFN4 — CID 146557487

IUPAC1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine
SMILESC/N=C/c1n[nH]nc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H8ClFN4/c1-13-5-9-10(15-16-14-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,14,15,16)/b13-5+
InChIKeyRVINZXFKCTWQKO-WLRTZDKTSA-N
MW238.65 g/mol
LogP2.31
Rot. Bonds2

About 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine

1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine (PubChem CID 146557487) has the molecular formula C10H8ClFN4 and a molecular weight of 238.65 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine
PubChem CID146557487
Molecular FormulaC10H8ClFN4
Molecular Weight238.65 g/mol
Exact Mass238.04
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine
SMILESC/N=C/c1n[nH]nc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H8ClFN4/c1-13-5-9-10(15-16-14-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,14,15,16)/b13-5+
InChIKeyRVINZXFKCTWQKO-WLRTZDKTSA-N
XLogP2.31
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine (CID 146557487) is 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine is C/N=C/c1n[nH]nc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine?
The InChIKey is RVINZXFKCTWQKO-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H8ClFN4/c1-13-5-9-10(15-16-14-9)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,14,15,16)/b13-5+.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine?
1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine has a molecular weight of 238.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine is sourced from PubChem (CID 146557487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).