5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C11H11F4N5O — CID 70842872

IUPAC5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H11F4N5O/c1-7-9(20-6-16-4-19-20)17-5-18-10(7)21-3-2-8(12)11(13,14)15/h4-6,8H,2-3H2,1H3
InChIKeyNIVJXUNYWZRVGW-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.04
Rot. Bonds5

About 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 70842872) has the molecular formula C11H11F4N5O and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID70842872
Molecular FormulaC11H11F4N5O
Molecular Weight305.24 g/mol
Exact Mass305.09
IUPAC Name5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H11F4N5O/c1-7-9(20-6-16-4-19-20)17-5-18-10(7)21-3-2-8(12)11(13,14)15/h4-6,8H,2-3H2,1H3
InChIKeyNIVJXUNYWZRVGW-UHFFFAOYSA-N
XLogP2.04
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 70842872) is 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is Cc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is NIVJXUNYWZRVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O/c1-7-9(20-6-16-4-19-20)17-5-18-10(7)21-3-2-8(12)11(13,14)15/h4-6,8H,2-3H2,1H3.
What are the key properties of 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 305.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 70842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).