3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione

C20H17N3S — CID 12867034

IUPAC3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESS=C1N=C2C=CC=CN2C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C20H17N3S/c24-20-21-18-13-7-8-14-22(18)19(17-11-5-2-6-12-17)23(20)15-16-9-3-1-4-10-16/h1-14,19H,15H2
InChIKeyLMGRKXSSMUNROV-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.27
Rot. Bonds3

About 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione

3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 12867034) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID12867034
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESS=C1N=C2C=CC=CN2C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C20H17N3S/c24-20-21-18-13-7-8-14-22(18)19(17-11-5-2-6-12-17)23(20)15-16-9-3-1-4-10-16/h1-14,19H,15H2
InChIKeyLMGRKXSSMUNROV-UHFFFAOYSA-N
XLogP4.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
3,4-dibenzyl-3H-1,2,4-triazole-5-thione
CID 24870433
3-methylsulfanyl-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 135045740
2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodec-1(7)-ene
CID 142760875
(4R,5S)-1-benzyl-4-methyl-5-phenylimidazolidine-2-thione
CID 170900554
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
3-benzyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
CID 15366955
3-benzyl-4-phenyl-4H-quinazolin-2-amine
CID 12628948
(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
CID 101377362
(3R,4S)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 23243964
(4S,5R)-1-benzyl-5-methyl-4-phenylimidazolidin-2-one
CID 131844665
4-amino-1-benzyl-5-phenylpyrrolidin-2-one
CID 83693774

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (CID 12867034) is 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is S=C1N=C2C=CC=CN2C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is LMGRKXSSMUNROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c24-20-21-18-13-7-8-14-22(18)19(17-11-5-2-6-12-17)23(20)15-16-9-3-1-4-10-16/h1-14,19H,15H2.
What are the key properties of 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 331.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 12867034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).