2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H7Cl2F3N6O2 — CID 137046875

IUPAC2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1ncnn1-c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H7Cl2F3N6O2/c14-6-2-1-5(3-7(6)15)26-8-9(13(16,17)18)22-12(23-10(8)25)24-11(19)20-4-21-24/h1-4H,(H2,19,20,21)(H,22,23,25)
InChIKeyAUWACYWOXSHYRM-UHFFFAOYSA-N
MW407.14 g/mol
LogP3.05
Rot. Bonds3

About 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137046875) has the molecular formula C13H7Cl2F3N6O2 and a molecular weight of 407.14 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137046875
Molecular FormulaC13H7Cl2F3N6O2
Molecular Weight407.14 g/mol
Exact Mass406.00
IUPAC Name2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1ncnn1-c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H7Cl2F3N6O2/c14-6-2-1-5(3-7(6)15)26-8-9(13(16,17)18)22-12(23-10(8)25)24-11(19)20-4-21-24/h1-4H,(H2,19,20,21)(H,22,23,25)
InChIKeyAUWACYWOXSHYRM-UHFFFAOYSA-N
XLogP3.05
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137045631
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046924
5-(3,4-dichlorophenoxy)-2-(4-methylsulfanyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046786
2-(2-aminopyrimidin-5-yl)-5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046741
5-(3,4-dichlorophenoxy)-2-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046796
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046938
5-(3,4-dichlorophenoxy)-2-(4-methyl-3H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 161360193
5-(3,4-dichlorophenoxy)-2-(1-methyl-5-methylsulfanyl-2H-pyridin-6-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162595459
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(ethylamino)-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 137167300
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
5-[4-chloro-3-(trifluoromethyl)phenoxy]-4-(1,1-difluoroethyl)-N'-hydroxy-6-oxo-1H-pyrimidine-2-carboximidamide
CID 147174711

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137046875) is 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1ncnn1-c1nc(C(F)(F)F)c(Oc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AUWACYWOXSHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N6O2/c14-6-2-1-5(3-7(6)15)26-8-9(13(16,17)18)22-12(23-10(8)25)24-11(19)20-4-21-24/h1-4H,(H2,19,20,21)(H,22,23,25).
What are the key properties of 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 407.14 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,2,4-triazol-1-yl)-5-(3,4-dichlorophenoxy)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137046875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).