3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H17N5S2 — CID 863284

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CSc3nc(C)cc(C)n3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N5S2/c1-10-4-6-13(7-5-10)21-14(19-20-16(21)22)9-23-15-17-11(2)8-12(3)18-15/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyIREMUWMKQDCLPG-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.94
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 863284) has the molecular formula C16H17N5S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID863284
Molecular FormulaC16H17N5S2
Molecular Weight343.48 g/mol
Exact Mass343.09
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CSc3nc(C)cc(C)n3)n[nH]c2=S)cc1
InChIInChI=1S/C16H17N5S2/c1-10-4-6-13(7-5-10)21-14(19-20-16(21)22)9-23-15-17-11(2)8-12(3)18-15/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyIREMUWMKQDCLPG-UHFFFAOYSA-N
XLogP3.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 863284) is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IREMUWMKQDCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S2/c1-10-4-6-13(7-5-10)21-14(19-20-16(21)22)9-23-15-17-11(2)8-12(3)18-15/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).