4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C16H17N3S2 — CID 843744

IUPAC4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H17N3S2/c1-9-5-6-10(2)14(7-9)19-15(17-18-16(19)20)13-8-21-12(4)11(13)3/h5-8H,1-4H3,(H,18,20)
InChIKeyPDCKZTLYBBKGBR-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.89
Rot. Bonds2

About 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843744) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843744
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C)c(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1
InChIInChI=1S/C16H17N3S2/c1-9-5-6-10(2)14(7-9)19-15(17-18-16(19)20)13-8-21-12(4)11(13)3/h5-8H,1-4H3,(H,18,20)
InChIKeyPDCKZTLYBBKGBR-UHFFFAOYSA-N
XLogP4.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843744) is 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C)c(-n2c(-c3csc(C)c3C)n[nH]c2=S)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PDCKZTLYBBKGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-9-5-6-10(2)14(7-9)19-15(17-18-16(19)20)13-8-21-12(4)11(13)3/h5-8H,1-4H3,(H,18,20).
What are the key properties of 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.47 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-(4,5-dimethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).