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

C11H14BrClN6O — CID 18529432

IUPAC3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1ccc(Br)cc1/C=N/Nc1nnc(C)n1N.Cl
InChIInChI=1S/C11H13BrN6O.ClH/c1-7-15-17-11(18(7)13)16-14-6-8-5-9(12)3-4-10(8)19-2;/h3-6H,13H2,1-2H3,(H,16,17);1H/b14-6+;
InChIKeyRCTIHIFNMURBHR-JSSTZBRYSA-N
MW361.63 g/mol
LogP1.94
Rot. Bonds4

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

3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 18529432) has the molecular formula C11H14BrClN6O and a molecular weight of 361.63 g/mol. Its IUPAC name is 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID18529432
Molecular FormulaC11H14BrClN6O
Molecular Weight361.63 g/mol
Exact Mass360.01
IUPAC Name3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1ccc(Br)cc1/C=N/Nc1nnc(C)n1N.Cl
InChIInChI=1S/C11H13BrN6O.ClH/c1-7-15-17-11(18(7)13)16-14-6-8-5-9(12)3-4-10(8)19-2;/h3-6H,13H2,1-2H3,(H,16,17);1H/b14-6+;
InChIKeyRCTIHIFNMURBHR-JSSTZBRYSA-N
XLogP1.94
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17075728
3-N-[(E)-[4-[bis(2-chloroethyl)amino]-2,5-dimethoxyphenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 20844177
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135439758
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17075727
2-[[4-amino-5-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17075706

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 18529432) is 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is COc1ccc(Br)cc1/C=N/Nc1nnc(C)n1N.Cl.
What is the InChIKey of 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is RCTIHIFNMURBHR-JSSTZBRYSA-N. The full InChI is InChI=1S/C11H13BrN6O.ClH/c1-7-15-17-11(18(7)13)16-14-6-8-5-9(12)3-4-10(8)19-2;/h3-6H,13H2,1-2H3,(H,16,17);1H/b14-6+;.
What are the key properties of 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 361.63 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 18529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).