5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H12Cl2F3N5O — CID 137003956

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n[nH]1
InChIInChI=1S/C16H12Cl2F3N5O/c1-7-22-13(26-25-7)6-12-23-14(16(19,20)21)9(15(27)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,22,25,26)(H,23,24,27)
InChIKeyRUXRSULSUQIBPV-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.70
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137003956) has the molecular formula C16H12Cl2F3N5O and a molecular weight of 418.21 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137003956
Molecular FormulaC16H12Cl2F3N5O
Molecular Weight418.21 g/mol
Exact Mass417.04
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n[nH]1
InChIInChI=1S/C16H12Cl2F3N5O/c1-7-22-13(26-25-7)6-12-23-14(16(19,20)21)9(15(27)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,22,25,26)(H,23,24,27)
InChIKeyRUXRSULSUQIBPV-UHFFFAOYSA-N
XLogP3.70
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-4-(1,1-difluoroethyl)-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
CID 137043773
5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137045571
5-(3,4-Dichlorobenzyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 137046910
2-(3,4-dichlorophenyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 78805519
3-[2-(3,4-dichlorophenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462337
4-(3,4-dichlorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]butanamide
CID 56472002
2-(3,4-dichlorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78928059

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137003956) is 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(Cc2nc(C(F)(F)F)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]2)n[nH]1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RUXRSULSUQIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N5O/c1-7-22-13(26-25-7)6-12-23-14(16(19,20)21)9(15(27)24-12)4-8-2-3-10(17)11(18)5-8/h2-3,5H,4,6H2,1H3,(H,22,25,26)(H,23,24,27).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 418.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137003956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).