1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine

C8H8ClN5 — CID 24972887

IUPAC1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)14-8(11)12-7(10)13-14/h1-4H,(H4,10,11,12,13)
InChIKeyFVBGFVRCDYMWGA-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.09
Rot. Bonds1

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

1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 24972887) has the molecular formula C8H8ClN5 and a molecular weight of 209.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID24972887
Molecular FormulaC8H8ClN5
Molecular Weight209.64 g/mol
Exact Mass209.05
IUPAC Name1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)14-8(11)12-7(10)13-14/h1-4H,(H4,10,11,12,13)
InChIKeyFVBGFVRCDYMWGA-UHFFFAOYSA-N
XLogP1.09
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine (CID 24972887) is 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is FVBGFVRCDYMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5/c9-5-1-3-6(4-2-5)14-8(11)12-7(10)13-14/h1-4H,(H4,10,11,12,13).
What are the key properties of 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine?
1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 209.64 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24972887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).