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

C18H18F3N5O — CID 145154441

IUPAC2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene
SMILESCc1nc(-c2nnc3n2CCCC3)cc(=O)[nH]1.FC(F)(F)c1ccccc1
InChIInChI=1S/C11H13N5O.C7H5F3/c1-7-12-8(6-10(17)13-7)11-15-14-9-4-2-3-5-16(9)11;8-7(9,10)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,12,13,17);1-5H
InChIKeyDFFWXVGJOFVPJX-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.38
Rot. Bonds1

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

2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene (PubChem CID 145154441) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene.

Molecular Properties

Compound Name2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene
PubChem CID145154441
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene
SMILESCc1nc(-c2nnc3n2CCCC3)cc(=O)[nH]1.FC(F)(F)c1ccccc1
InChIInChI=1S/C11H13N5O.C7H5F3/c1-7-12-8(6-10(17)13-7)11-15-14-9-4-2-3-5-16(9)11;8-7(9,10)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,12,13,17);1-5H
InChIKeyDFFWXVGJOFVPJX-UHFFFAOYSA-N
XLogP3.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene?
The IUPAC name of 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene (CID 145154441) is 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene.
What is the SMILES notation for 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene?
The canonical SMILES for 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene is Cc1nc(-c2nnc3n2CCCC3)cc(=O)[nH]1.FC(F)(F)c1ccccc1.
What is the InChIKey of 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene?
The InChIKey is DFFWXVGJOFVPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O.C7H5F3/c1-7-12-8(6-10(17)13-7)11-15-14-9-4-2-3-5-16(9)11;8-7(9,10)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,12,13,17);1-5H.
What are the key properties of 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene?
2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene has a molecular weight of 377.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1H-pyrimidin-6-one;trifluoromethylbenzene is sourced from PubChem (CID 145154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).