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

C10H10ClFN4O — CID 79872362

IUPAC2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C10H10ClFN4O/c1-2-17-10-14-9(13)16(15-10)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H2,13,14,15)
InChIKeyRYSGZZYEZZSYIN-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.04
Rot. Bonds3

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

2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine (PubChem CID 79872362) has the molecular formula C10H10ClFN4O and a molecular weight of 256.67 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine
PubChem CID79872362
Molecular FormulaC10H10ClFN4O
Molecular Weight256.67 g/mol
Exact Mass256.05
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine
SMILESCCOc1nc(N)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C10H10ClFN4O/c1-2-17-10-14-9(13)16(15-10)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H2,13,14,15)
InChIKeyRYSGZZYEZZSYIN-UHFFFAOYSA-N
XLogP2.04
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.04
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-ethoxy-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine (CID 79872362) is 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine is CCOc1nc(N)n(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine?
The InChIKey is RYSGZZYEZZSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O/c1-2-17-10-14-9(13)16(15-10)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H2,13,14,15).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine?
2-(4-chloro-3-fluorophenyl)-5-ethoxy-1,2,4-triazol-3-amine has a molecular weight of 256.67 g/mol, XLogP of 2.04, 3 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-ethoxy-1,2,4-triazol-3-amine is sourced from PubChem (CID 79872362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).