3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C16H16N4S — CID 755890

IUPAC3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-18-19-16(21)20(15)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,19,21)
InChIKeyXCURPCTUTXFGJK-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.85
Rot. Bonds4

About 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 755890) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID755890
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-18-19-16(21)20(15)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,19,21)
InChIKeyXCURPCTUTXFGJK-UHFFFAOYSA-N
XLogP3.85
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 755890) is 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XCURPCTUTXFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-12-7-9-13(10-8-12)17-11-15-18-19-16(21)20(15)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3,(H,19,21).
What are the key properties of 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 755890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).