4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C10H10N4S — CID 6858517

IUPAC4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N/n1cn[nH]c1=S
InChIInChI=1S/C10H10N4S/c1-8-4-2-3-5-9(8)6-12-14-7-11-13-10(14)15/h2-7H,1H3,(H,13,15)/b12-6+
InChIKeyKNDOMGRGAVGGPS-WUXMJOGZSA-N
MW218.28 g/mol
LogP2.13
Rot. Bonds2

About 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858517) has the molecular formula C10H10N4S and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858517
Molecular FormulaC10H10N4S
Molecular Weight218.28 g/mol
Exact Mass218.06
IUPAC Name4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N/n1cn[nH]c1=S
InChIInChI=1S/C10H10N4S/c1-8-4-2-3-5-9(8)6-12-14-7-11-13-10(14)15/h2-7H,1H3,(H,13,15)/b12-6+
InChIKeyKNDOMGRGAVGGPS-WUXMJOGZSA-N
XLogP2.13
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[1-(2-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9296133
4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7710582
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580815
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 24883619
2-[2-[(Z)-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 8982323
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873774
4-[(Z)-(2,5-dimethylpyrazol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211266
4-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672845
4-[(Z)-[(2R)-2-phenylpropylidene]amino]-1H-1,2,4-triazole-5-thione
CID 7085302

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858517) is 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccccc1/C=N/n1cn[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is KNDOMGRGAVGGPS-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10N4S/c1-8-4-2-3-5-9(8)6-12-14-7-11-13-10(14)15/h2-7H,1H3,(H,13,15)/b12-6+.
What are the key properties of 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 218.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).