4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C16H11F3N6OS — CID 18158553

IUPAC4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CSc3nccc(C(F)(F)F)n3)nnc12
InChIInChI=1S/C16H11F3N6OS/c1-24-13(26)9-4-2-3-5-10(9)25-12(22-23-15(24)25)8-27-14-20-7-6-11(21-14)16(17,18)19/h2-7H,8H2,1H3
InChIKeyCDANNVPWUPGDHF-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.68
Rot. Bonds3

About 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 18158553) has the molecular formula C16H11F3N6OS and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID18158553
Molecular FormulaC16H11F3N6OS
Molecular Weight392.37 g/mol
Exact Mass392.07
IUPAC Name4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CSc3nccc(C(F)(F)F)n3)nnc12
InChIInChI=1S/C16H11F3N6OS/c1-24-13(26)9-4-2-3-5-10(9)25-12(22-23-15(24)25)8-27-14-20-7-6-11(21-14)16(17,18)19/h2-7H,8H2,1H3
InChIKeyCDANNVPWUPGDHF-UHFFFAOYSA-N
XLogP2.68
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51190555
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
1-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18139104
4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31418027
2-[(1-propyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 47143055
4,7-dimethyl-1-[(4-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55727781
4-methyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24618101
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
4-methyl-1-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27060568
1-[(5,6-difluorobenzimidazol-1-yl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 167842993
1-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 86997483

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 18158553) is 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CSc3nccc(C(F)(F)F)n3)nnc12.
What is the InChIKey of 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CDANNVPWUPGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6OS/c1-24-13(26)9-4-2-3-5-10(9)25-12(22-23-15(24)25)8-27-14-20-7-6-11(21-14)16(17,18)19/h2-7H,8H2,1H3.
What are the key properties of 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 392.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 18158553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).