3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine

C14H12Cl2N6 — CID 85470112

IUPAC3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C14H12Cl2N6/c15-10-5-9(19-14-20-13(18)21-22-14)6-11(16)12(10)7-1-3-8(17)4-2-7/h1-6H,17H2,(H4,18,19,20,21,22)
InChIKeyJSLPSKBUJICQKQ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.69
Rot. Bonds3

About 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470112) has the molecular formula C14H12Cl2N6 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470112
Molecular FormulaC14H12Cl2N6
Molecular Weight335.20 g/mol
Exact Mass334.05
IUPAC Name3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C14H12Cl2N6/c15-10-5-9(19-14-20-13(18)21-22-14)6-11(16)12(10)7-1-3-8(17)4-2-7/h1-6H,17H2,(H4,18,19,20,21,22)
InChIKeyJSLPSKBUJICQKQ-UHFFFAOYSA-N
XLogP3.69
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470112) is 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JSLPSKBUJICQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N6/c15-10-5-9(19-14-20-13(18)21-22-14)6-11(16)12(10)7-1-3-8(17)4-2-7/h1-6H,17H2,(H4,18,19,20,21,22).
What are the key properties of 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 335.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-aminophenyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).