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

C15H10Cl2F3N5O — CID 137045571

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2ncn[nH]2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3N5O/c16-9-2-1-7(4-10(9)17)3-8-13(15(18,19)20)23-12(24-14(8)26)5-11-21-6-22-25-11/h1-2,4,6H,3,5H2,(H,21,22,25)(H,23,24,26)
InChIKeyCQPZQZHYNMPLIQ-UHFFFAOYSA-N
MW404.18 g/mol
LogP3.40
Rot. Bonds4

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

5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137045571) has the molecular formula C15H10Cl2F3N5O and a molecular weight of 404.18 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137045571
Molecular FormulaC15H10Cl2F3N5O
Molecular Weight404.18 g/mol
Exact Mass403.02
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2ncn[nH]2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3N5O/c16-9-2-1-7(4-10(9)17)3-8-13(15(18,19)20)23-12(24-14(8)26)5-11-21-6-22-25-11/h1-2,4,6H,3,5H2,(H,21,22,25)(H,23,24,26)
InChIKeyCQPZQZHYNMPLIQ-UHFFFAOYSA-N
XLogP3.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137045571) is 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(Cc2ncn[nH]2)nc(C(F)(F)F)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is CQPZQZHYNMPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5O/c16-9-2-1-7(4-10(9)17)3-8-13(15(18,19)20)23-12(24-14(8)26)5-11-21-6-22-25-11/h1-2,4,6H,3,5H2,(H,21,22,25)(H,23,24,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 404.18 g/mol, XLogP of 3.40, 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-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137045571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).