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

C16H15N3OS — CID 726013

IUPAC3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeySQFPWKNPZIGKGW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.82
Rot. Bonds4

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

3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 726013) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID726013
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeySQFPWKNPZIGKGW-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

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
2,4-Dihydro-4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 764365
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 764370
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 978233
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methoxyphenoxy)methyl)-4-phenyl-
CID 801449
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 726013) is 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SQFPWKNPZIGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of 3-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-methylphenoxy)methyl]-4-phenyl-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-[(2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 726013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).