4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C14H13N3OS2 — CID 16637048

IUPAC4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N3OS2/c1-18-11-6-4-10(5-7-11)17-13(15-16-14(17)19)9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,16,19)
InChIKeyYGSFSWAMXVGROQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.59
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16637048) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID16637048
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N3OS2/c1-18-11-6-4-10(5-7-11)17-13(15-16-14(17)19)9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,16,19)
InChIKeyYGSFSWAMXVGROQ-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397
6-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 2049958
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2033379
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029833

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 16637048) is 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YGSFSWAMXVGROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-18-11-6-4-10(5-7-11)17-13(15-16-14(17)19)9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 303.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16637048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).