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

C19H15N3S — CID 12867037

IUPAC3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESS=C1N=C2C=CC=CN2C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19-20-17-13-7-8-14-21(17)18(15-9-3-1-4-10-15)22(19)16-11-5-2-6-12-16/h1-14,18H
InChIKeyKHRPGKVBDNXDKE-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.27
Rot. Bonds2

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

3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 12867037) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID12867037
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
SMILESS=C1N=C2C=CC=CN2C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C19H15N3S/c23-19-20-17-13-7-8-14-21(17)18(15-9-3-1-4-10-15)22(19)16-11-5-2-6-12-16/h1-14,18H
InChIKeyKHRPGKVBDNXDKE-UHFFFAOYSA-N
XLogP4.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
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

3-benzyl-4-phenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione
CID 12867034
3-methylsulfanyl-2-phenyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 135045740
1,3-bis(4-chlorophenyl)-4-phenyl-4H-pyrido[2,1-b]purine-2-thione
CID 10601494
(2S)-1,2-diphenyl-2H-1,3,5-triazine-4,6-diamine
CID 692136
1,2-bis(4-methylphenyl)-3,4-diphenyl-1,3-diazetidine
CID 101351201
bis(1,3-diphenyl-2-sulfanylideneimidazolidine-4,5-dithiolate);platinum(4+)
CID 140616791
(4S,5S)-1,2,4,5-tetraphenyl-4,5-dihydroimidazole
CID 139040757
3-ethyl-3H-imidazo[1,2-a]pyridin-2-one
CID 59176751
2-fluoro-1-phenyl-2H-pyrimidine
CID 150800597
1-methyl-2,3-diphenylimidazolidine
CID 10399319
3-phenyl-2-[3-(2-phenylphenyl)-2-benzothiophen-1-yl]-2,3-dihydroimidazo[1,2-a]pyridine
CID 156553108
1-phenyl-8aH-[1,2,4]oxadiazolo[2,3-a]pyridin-2-one
CID 134859810

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione (CID 12867037) is 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is S=C1N=C2C=CC=CN2C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is KHRPGKVBDNXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c23-19-20-17-13-7-8-14-21(17)18(15-9-3-1-4-10-15)22(19)16-11-5-2-6-12-16/h1-14,18H.
What are the key properties of 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione?
3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 317.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-4H-pyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 12867037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).