1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine

C8H7ClFN5 — CID 90030641

IUPAC1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)15-8(12)13-7(11)14-15/h1-3H,(H4,11,12,13,14)
InChIKeyMOVZBLHYKZHRAV-UHFFFAOYSA-N
MW227.63 g/mol
LogP1.22
Rot. Bonds1

About 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine

1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 90030641) has the molecular formula C8H7ClFN5 and a molecular weight of 227.63 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID90030641
Molecular FormulaC8H7ClFN5
Molecular Weight227.63 g/mol
Exact Mass227.04
IUPAC Name1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)15-8(12)13-7(11)14-15/h1-3H,(H4,11,12,13,14)
InChIKeyMOVZBLHYKZHRAV-UHFFFAOYSA-N
XLogP1.22
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine (CID 90030641) is 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is MOVZBLHYKZHRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5/c9-4-1-5(10)3-6(2-4)15-8(12)13-7(11)14-15/h1-3H,(H4,11,12,13,14).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine?
1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 227.63 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).