3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

C10H11Cl2N7O2 — CID 126460306

IUPAC3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1nnc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1N.Cl
InChIInChI=1S/C10H10ClN7O2.ClH/c1-6-14-16-10(17(6)12)15-13-5-7-2-3-8(11)9(4-7)18(19)20;/h2-5H,12H2,1H3,(H,15,16);1H/b13-5+;
InChIKeyGXHMMKDCYRXFID-CMZQJCRFSA-N
MW332.15 g/mol
LogP1.73
Rot. Bonds4

About 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 126460306) has the molecular formula C10H11Cl2N7O2 and a molecular weight of 332.15 g/mol. Its IUPAC name is 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID126460306
Molecular FormulaC10H11Cl2N7O2
Molecular Weight332.15 g/mol
Exact Mass331.04
IUPAC Name3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCc1nnc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1N.Cl
InChIInChI=1S/C10H10ClN7O2.ClH/c1-6-14-16-10(17(6)12)15-13-5-7-2-3-8(11)9(4-7)18(19)20;/h2-5H,12H2,1H3,(H,15,16);1H/b13-5+;
InChIKeyGXHMMKDCYRXFID-CMZQJCRFSA-N
XLogP1.73
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 126460306) is 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is Cc1nnc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1N.Cl.
What is the InChIKey of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is GXHMMKDCYRXFID-CMZQJCRFSA-N. The full InChI is InChI=1S/C10H10ClN7O2.ClH/c1-6-14-16-10(17(6)12)15-13-5-7-2-3-8(11)9(4-7)18(19)20;/h2-5H,12H2,1H3,(H,15,16);1H/b13-5+;.
What are the key properties of 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 332.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 126460306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).