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

C14H13N3OS2 — CID 1482495

IUPAC4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeySKYWRIUZQXTRGB-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.79
Rot. Bonds4

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

4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1482495) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1482495
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeySKYWRIUZQXTRGB-UHFFFAOYSA-N
XLogP3.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 1482495) is 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione is Cn1c(-c2sccc2OCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SKYWRIUZQXTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-17-13(15-16-14(17)19)12-11(7-8-20-12)18-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 303.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-phenylmethoxythiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1482495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).