2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one

C18H16F3N5O — CID 137029194

IUPAC2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H16F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,9,13H,2-3,8H2,1H3,(H,22,23,27)/t13-/m0/s1
InChIKeyIXBYDJRYUBKTCS-ZDUSSCGKSA-N
MW375.35 g/mol
LogP3.28
Rot. Bonds2

About 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137029194) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
PubChem CID137029194
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H16F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,9,13H,2-3,8H2,1H3,(H,22,23,27)/t13-/m0/s1
InChIKeyIXBYDJRYUBKTCS-ZDUSSCGKSA-N
XLogP3.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one (CID 137029194) is 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one is Cc1nc(-c2nnc3n2CCC[C@H]3c2ccc(C(F)(F)F)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is IXBYDJRYUBKTCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-10-22-14(9-15(27)23-10)17-25-24-16-13(3-2-8-26(16)17)11-4-6-12(7-5-11)18(19,20)21/h4-7,9,13H,2-3,8H2,1H3,(H,22,23,27)/t13-/m0/s1.
What are the key properties of 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 375.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137029194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).