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

C17H13N3S2 — CID 949744

IUPAC4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12
InChIInChI=1S/C17H13N3S2/c21-17-19-18-16(11-13-7-4-10-22-13)20(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H,19,21)
InChIKeyCIAWZFRNTQMRGJ-UHFFFAOYSA-N
MW323.45 g/mol
LogP4.74
Rot. Bonds3

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

4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 949744) has the molecular formula C17H13N3S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID949744
Molecular FormulaC17H13N3S2
Molecular Weight323.45 g/mol
Exact Mass323.06
IUPAC Name4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12
InChIInChI=1S/C17H13N3S2/c21-17-19-18-16(11-13-7-4-10-22-13)20(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H,19,21)
InChIKeyCIAWZFRNTQMRGJ-UHFFFAOYSA-N
XLogP4.74
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 54.74
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

4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
3-(5-ethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843558
4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843633
3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843656
4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843687
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
3-(4,5-dimethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843915
4-(4-butylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1616727
3-(4,5-dimethyl-3-thiophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843914
4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 899576
5-Benzyl-4-naphthalen-1-yl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 949740
4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843744

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 949744) is 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CIAWZFRNTQMRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S2/c21-17-19-18-16(11-13-7-4-10-22-13)20(17)15-9-3-6-12-5-1-2-8-14(12)15/h1-10H,11H2,(H,19,21).
What are the key properties of 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 949744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).