5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C16H15ClN4S — CID 91147529

IUPAC5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)[nH][nH]2)cc1CNc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN4S/c1-10-5-6-11(15-19-16(22)21-20-15)7-12(10)9-18-14-4-2-3-13(17)8-14/h2-8,18H,9H2,1H3,(H2,19,20,21,22)
InChIKeyQEAXGMFPNPVGRJ-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.71
Rot. Bonds4

About 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 91147529) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID91147529
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)[nH][nH]2)cc1CNc1cccc(Cl)c1
InChIInChI=1S/C16H15ClN4S/c1-10-5-6-11(15-19-16(22)21-20-15)7-12(10)9-18-14-4-2-3-13(17)8-14/h2-8,18H,9H2,1H3,(H2,19,20,21,22)
InChIKeyQEAXGMFPNPVGRJ-UHFFFAOYSA-N
XLogP4.71
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 91147529) is 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)[nH][nH]2)cc1CNc1cccc(Cl)c1.
What is the InChIKey of 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is QEAXGMFPNPVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-10-5-6-11(15-19-16(22)21-20-15)7-12(10)9-18-14-4-2-3-13(17)8-14/h2-8,18H,9H2,1H3,(H2,19,20,21,22).
What are the key properties of 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 330.84 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-chloroanilino)methyl]-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 91147529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).