2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C18H23N5S — CID 9280003

IUPAC2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1ccc(CN(C)Cn2nc3nc(C)cc(C)n3c2=S)c(C)c1
InChIInChI=1S/C18H23N5S/c1-12-6-7-16(13(2)8-12)10-21(5)11-22-18(24)23-15(4)9-14(3)19-17(23)20-22/h6-9H,10-11H2,1-5H3
InChIKeyVLVGWCPYFLRLPS-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.58
Rot. Bonds4

About 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9280003) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID9280003
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1ccc(CN(C)Cn2nc3nc(C)cc(C)n3c2=S)c(C)c1
InChIInChI=1S/C18H23N5S/c1-12-6-7-16(13(2)8-12)10-21(5)11-22-18(24)23-15(4)9-14(3)19-17(23)20-22/h6-9H,10-11H2,1-5H3
InChIKeyVLVGWCPYFLRLPS-UHFFFAOYSA-N
XLogP3.58
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9280139
5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9171055
3,5,7-trimethyl-2-(4-methylphenyl)imidazo[1,2-a]pyrimidine
CID 115281773
3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 17458159
5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
(3aS,7aS)-2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11938516
N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 33045526
N-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-methyl-1-phenylmethanamine
CID 23857298
[4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213236
4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212798
(5R)-3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9280054

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9280003) is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1ccc(CN(C)Cn2nc3nc(C)cc(C)n3c2=S)c(C)c1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is VLVGWCPYFLRLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-12-6-7-16(13(2)8-12)10-21(5)11-22-18(24)23-15(4)9-14(3)19-17(23)20-22/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 341.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9280003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).