5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

C11H14N6S — CID 6393141

IUPAC5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCSc1ccc(/C=N\Nc2nnc(C)n2N)cc1
InChIInChI=1S/C11H14N6S/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9/h3-7H,12H2,1-2H3,(H,15,16)/b13-7-
InChIKeyYSMVKGJRSQFPDL-QPEQYQDCSA-N
MW262.34 g/mol
LogP1.47
Rot. Bonds4

About 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 6393141) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID6393141
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESCSc1ccc(/C=N\Nc2nnc(C)n2N)cc1
InChIInChI=1S/C11H14N6S/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9/h3-7H,12H2,1-2H3,(H,15,16)/b13-7-
InChIKeyYSMVKGJRSQFPDL-QPEQYQDCSA-N
XLogP1.47
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.47
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)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
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-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
3-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3304306
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
3-N-[(Z)-(5-chloro-2-fluorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6293419
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol;hydrochloride
CID 136666616

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 6393141) is 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is CSc1ccc(/C=N\Nc2nnc(C)n2N)cc1.
What is the InChIKey of 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is YSMVKGJRSQFPDL-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H14N6S/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9/h3-7H,12H2,1-2H3,(H,15,16)/b13-7-.
What are the key properties of 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 262.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 6393141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).