5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

C19H21N5S — CID 17465138

IUPAC5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCc1cc(C)n2c(n1)nc(=S)n2CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H21N5S/c1-14-12-15(2)24-18(20-14)21-19(25)23(24)13-22-10-8-17(9-11-22)16-6-4-3-5-7-16/h3-8,12H,9-11,13H2,1-2H3
InChIKeyBHFBOMOHOUGBDT-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.62
Rot. Bonds3

About 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (PubChem CID 17465138) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.

Molecular Properties

Compound Name5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
PubChem CID17465138
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCc1cc(C)n2c(n1)nc(=S)n2CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H21N5S/c1-14-12-15(2)24-18(20-14)21-19(25)23(24)13-22-10-8-17(9-11-22)16-6-4-3-5-7-16/h3-8,12H,9-11,13H2,1-2H3
InChIKeyBHFBOMOHOUGBDT-UHFFFAOYSA-N
XLogP3.62
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The IUPAC name of 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (CID 17465138) is 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.
What is the SMILES notation for 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The canonical SMILES for 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is Cc1cc(C)n2c(n1)nc(=S)n2CN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The InChIKey is BHFBOMOHOUGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-14-12-15(2)24-18(20-14)21-19(25)23(24)13-22-10-8-17(9-11-22)16-6-4-3-5-7-16/h3-8,12H,9-11,13H2,1-2H3.
What are the key properties of 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione has a molecular weight of 351.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is sourced from PubChem (CID 17465138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).