5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C12H12N4S — CID 135911801

IUPAC5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCC1=CC(c2ccccc2)Nc2n[nH]c(=S)n21
InChIInChI=1S/C12H12N4S/c1-8-7-10(9-5-3-2-4-6-9)13-11-14-15-12(17)16(8)11/h2-7,10H,1H3,(H,13,14)(H,15,17)
InChIKeyQFCSIJIAMWGQDI-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.97
Rot. Bonds1

About 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 135911801) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID135911801
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCC1=CC(c2ccccc2)Nc2n[nH]c(=S)n21
InChIInChI=1S/C12H12N4S/c1-8-7-10(9-5-3-2-4-6-9)13-11-14-15-12(17)16(8)11/h2-7,10H,1H3,(H,13,14)(H,15,17)
InChIKeyQFCSIJIAMWGQDI-UHFFFAOYSA-N
XLogP2.97
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
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 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 135911801) is 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is CC1=CC(c2ccccc2)Nc2n[nH]c(=S)n21.
What is the InChIKey of 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is QFCSIJIAMWGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-7-10(9-5-3-2-4-6-9)13-11-14-15-12(17)16(8)11/h2-7,10H,1H3,(H,13,14)(H,15,17).
What are the key properties of 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 244.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-phenyl-7,8-dihydro-2H-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 135911801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).