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

C13H19ClN6O2 — CID 21230362

IUPAC3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(N/N=C\c2ccc(OC)cc2OC)n1N.Cl
InChIInChI=1S/C13H18N6O2.ClH/c1-4-12-16-18-13(19(12)14)17-15-8-9-5-6-10(20-2)7-11(9)21-3;/h5-8H,4,14H2,1-3H3,(H,17,18);1H/b15-8-;
InChIKeyCITRFSQECZYULQ-ZTXYIFKNSA-N
MW326.79 g/mol
LogP1.44
Rot. Bonds6

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

3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 21230362) has the molecular formula C13H19ClN6O2 and a molecular weight of 326.79 g/mol. Its IUPAC name is 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID21230362
Molecular FormulaC13H19ClN6O2
Molecular Weight326.79 g/mol
Exact Mass326.13
IUPAC Name3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(N/N=C\c2ccc(OC)cc2OC)n1N.Cl
InChIInChI=1S/C13H18N6O2.ClH/c1-4-12-16-18-13(19(12)14)17-15-8-9-5-6-10(20-2)7-11(9)21-3;/h5-8H,4,14H2,1-3H3,(H,17,18);1H/b15-8-;
InChIKeyCITRFSQECZYULQ-ZTXYIFKNSA-N
XLogP1.44
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
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
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
CID 98004951
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 90486004
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]oxamide
CID 6907755

Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 21230362) is 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride is CCc1nnc(N/N=C\c2ccc(OC)cc2OC)n1N.Cl.
What is the InChIKey of 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is CITRFSQECZYULQ-ZTXYIFKNSA-N. The full InChI is InChI=1S/C13H18N6O2.ClH/c1-4-12-16-18-13(19(12)14)17-15-8-9-5-6-10(20-2)7-11(9)21-3;/h5-8H,4,14H2,1-3H3,(H,17,18);1H/b15-8-;.
What are the key properties of 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 326.79 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 21230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).