5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

C14H21ClN6 — CID 90486004

IUPAC5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(N/N=C/c2ccc(C(C)C)cc2)n1N.Cl
InChIInChI=1S/C14H20N6.ClH/c1-4-13-17-19-14(20(13)15)18-16-9-11-5-7-12(8-6-11)10(2)3;/h5-10H,4,15H2,1-3H3,(H,18,19);1H/b16-9+;
InChIKeyBQWHWQDJDAOJQI-QOVZSLTQSA-N
MW308.82 g/mol
LogP2.55
Rot. Bonds5

About 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 90486004) has the molecular formula C14H21ClN6 and a molecular weight of 308.82 g/mol. Its IUPAC name is 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID90486004
Molecular FormulaC14H21ClN6
Molecular Weight308.82 g/mol
Exact Mass308.15
IUPAC Name5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCCc1nnc(N/N=C/c2ccc(C(C)C)cc2)n1N.Cl
InChIInChI=1S/C14H20N6.ClH/c1-4-13-17-19-14(20(13)15)18-16-9-11-5-7-12(8-6-11)10(2)3;/h5-10H,4,15H2,1-3H3,(H,18,19);1H/b16-9+;
InChIKeyBQWHWQDJDAOJQI-QOVZSLTQSA-N
XLogP2.55
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 135890939
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenol;dihydrochloride
CID 163331201
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,3-disulfonate
CID 53297674
5-ethyl-3-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171137505

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride (CID 90486004) is 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is CCc1nnc(N/N=C/c2ccc(C(C)C)cc2)n1N.Cl.
What is the InChIKey of 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is BQWHWQDJDAOJQI-QOVZSLTQSA-N. The full InChI is InChI=1S/C14H20N6.ClH/c1-4-13-17-19-14(20(13)15)18-16-9-11-5-7-12(8-6-11)10(2)3;/h5-10H,4,15H2,1-3H3,(H,18,19);1H/b16-9+;.
What are the key properties of 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride?
5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 308.82 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 90486004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).