2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine

C9H8ClFN4O — CID 79872271

IUPAC2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine
SMILESCOc1nc(N)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C9H8ClFN4O/c1-16-9-13-8(12)15(14-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14)
InChIKeyGNHQWJZDXHEPQG-UHFFFAOYSA-N
MW242.64 g/mol
LogP1.65
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine

2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine (PubChem CID 79872271) has the molecular formula C9H8ClFN4O and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine
PubChem CID79872271
Molecular FormulaC9H8ClFN4O
Molecular Weight242.64 g/mol
Exact Mass242.04
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine
SMILESCOc1nc(N)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C9H8ClFN4O/c1-16-9-13-8(12)15(14-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14)
InChIKeyGNHQWJZDXHEPQG-UHFFFAOYSA-N
XLogP1.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine (CID 79872271) is 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine is COc1nc(N)n(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine?
The InChIKey is GNHQWJZDXHEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O/c1-16-9-13-8(12)15(14-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine?
2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine has a molecular weight of 242.64 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-methoxy-1,2,4-triazol-3-amine is sourced from PubChem (CID 79872271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).