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

C12H16BrClN6O — CID 91962010

IUPAC3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(NN=Cc2cc(Br)ccc2OC)n1N.Cl
InChIInChI=1S/C12H15BrN6O.ClH/c1-3-11-16-18-12(19(11)14)17-15-7-8-6-9(13)4-5-10(8)20-2;/h4-7H,3,14H2,1-2H3,(H,17,18);1H
InChIKeyCZDUYJIFKMFNFI-UHFFFAOYSA-N
MW375.66 g/mol
LogP2.19
Rot. Bonds5

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

3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 91962010) has the molecular formula C12H16BrClN6O and a molecular weight of 375.66 g/mol. Its IUPAC name is 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID91962010
Molecular FormulaC12H16BrClN6O
Molecular Weight375.66 g/mol
Exact Mass374.03
IUPAC Name3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(NN=Cc2cc(Br)ccc2OC)n1N.Cl
InChIInChI=1S/C12H15BrN6O.ClH/c1-3-11-16-18-12(19(11)14)17-15-7-8-6-9(13)4-5-10(8)20-2;/h4-7H,3,14H2,1-2H3,(H,17,18);1H
InChIKeyCZDUYJIFKMFNFI-UHFFFAOYSA-N
XLogP2.19
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 52.19
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'}

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Related Compounds

3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
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
4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2,6-dibromobenzene-1,3-diol
CID 4682377
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521707
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
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
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
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-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 91962010) is 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride is CCc1nnc(NN=Cc2cc(Br)ccc2OC)n1N.Cl.
What is the InChIKey of 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is CZDUYJIFKMFNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O.ClH/c1-3-11-16-18-12(19(11)14)17-15-7-8-6-9(13)4-5-10(8)20-2;/h4-7H,3,14H2,1-2H3,(H,17,18);1H.
What are the key properties of 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 375.66 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 91962010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).