5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C10H11N3S — CID 2459134

IUPAC5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
InChIKeyMQZUQQWBBMVHFY-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.70
Rot. Bonds2

About 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2459134) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2459134
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
InChIKeyMQZUQQWBBMVHFY-UHFFFAOYSA-N
XLogP2.70
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 2459134) is 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCc1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MQZUQQWBBMVHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 205.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2459134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).