2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

C16H15N3OS — CID 10040291

IUPAC2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCOCn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C16H15N3OS/c1-20-12-18-16(21)19(14-10-6-3-7-11-14)15(17-18)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyDJFRKYZUPKIRIW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.67
Rot. Bonds4

About 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 10040291) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID10040291
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCOCn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C16H15N3OS/c1-20-12-18-16(21)19(14-10-6-3-7-11-14)15(17-18)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyDJFRKYZUPKIRIW-UHFFFAOYSA-N
XLogP3.67
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 4288030
2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 26860235
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10761239
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
5-(4-tert-butylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7330010
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27365530
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (CID 10040291) is 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is COCn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is DJFRKYZUPKIRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-20-12-18-16(21)19(14-10-6-3-7-11-14)15(17-18)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 297.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 10040291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).