1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C14H18F3N5O2 — CID 136569757

IUPAC1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCn1ncnc1Cn1c(=O)c(C(F)(F)F)cn(C(C)C)c1=O
InChIInChI=1S/C14H18F3N5O2/c1-4-5-22-11(18-8-19-22)7-21-12(23)10(14(15,16)17)6-20(9(2)3)13(21)24/h6,8-9H,4-5,7H2,1-3H3
InChIKeyXULXJINBPCBOAW-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.66
Rot. Bonds5

About 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 136569757) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID136569757
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCn1ncnc1Cn1c(=O)c(C(F)(F)F)cn(C(C)C)c1=O
InChIInChI=1S/C14H18F3N5O2/c1-4-5-22-11(18-8-19-22)7-21-12(23)10(14(15,16)17)6-20(9(2)3)13(21)24/h6,8-9H,4-5,7H2,1-3H3
InChIKeyXULXJINBPCBOAW-UHFFFAOYSA-N
XLogP1.66
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 136569757) is 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is CCCn1ncnc1Cn1c(=O)c(C(F)(F)F)cn(C(C)C)c1=O.
What is the InChIKey of 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is XULXJINBPCBOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-4-5-22-11(18-8-19-22)7-21-12(23)10(14(15,16)17)6-20(9(2)3)13(21)24/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 345.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136569757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).