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

C8H7ClN6O2 — CID 90029879

IUPAC1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C8H7ClN6O2/c9-5-2-1-4(3-6(5)15(16)17)14-8(11)12-7(10)13-14/h1-3H,(H4,10,11,12,13)
InChIKeyDFLBXIUYJTVLIL-UHFFFAOYSA-N
MW254.64 g/mol
LogP0.99
Rot. Bonds2

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

1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 90029879) has the molecular formula C8H7ClN6O2 and a molecular weight of 254.64 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID90029879
Molecular FormulaC8H7ClN6O2
Molecular Weight254.64 g/mol
Exact Mass254.03
IUPAC Name1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C8H7ClN6O2/c9-5-2-1-4(3-6(5)15(16)17)14-8(11)12-7(10)13-14/h1-3H,(H4,10,11,12,13)
InChIKeyDFLBXIUYJTVLIL-UHFFFAOYSA-N
XLogP0.99
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
2-(4-chloro-3-nitrophenyl)-4,6-dinitrobenzotriazole
CID 57307785
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
CID 21455595
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
CID 94938070
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine (CID 90029879) is 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is DFLBXIUYJTVLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O2/c9-5-2-1-4(3-6(5)15(16)17)14-8(11)12-7(10)13-14/h1-3H,(H4,10,11,12,13).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine?
1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 254.64 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90029879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).