3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3OS — CID 2735500

IUPAC3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-17-18-16(21)19(12)14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeyVSTBONUOIOMHSE-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2735500) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2735500
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-12-17-18-16(21)19(12)14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeyVSTBONUOIOMHSE-UHFFFAOYSA-N
XLogP3.82
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735499
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 30449673
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 143505069
3-(2-methylphenyl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6135008
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2735500) is 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VSTBONUOIOMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-17-18-16(21)19(12)14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2735500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).