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

C11H8F4N6O — CID 70842875

IUPAC4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H8F4N6O/c12-8(11(13,14)15)1-2-22-10-7(3-16)9(18-5-19-10)21-6-17-4-20-21/h4-6,8H,1-2H2
InChIKeyNVEQGZFRLZANFR-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.60
Rot. Bonds5

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

4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile (PubChem CID 70842875) has the molecular formula C11H8F4N6O and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
PubChem CID70842875
Molecular FormulaC11H8F4N6O
Molecular Weight316.22 g/mol
Exact Mass316.07
IUPAC Name4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C11H8F4N6O/c12-8(11(13,14)15)1-2-22-10-7(3-16)9(18-5-19-10)21-6-17-4-20-21/h4-6,8H,1-2H2
InChIKeyNVEQGZFRLZANFR-UHFFFAOYSA-N
XLogP1.60
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile (CID 70842875) is 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile is N#Cc1c(OCCC(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is NVEQGZFRLZANFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N6O/c12-8(11(13,14)15)1-2-22-10-7(3-16)9(18-5-19-10)21-6-17-4-20-21/h4-6,8H,1-2H2.
What are the key properties of 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile?
4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 316.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4,4-tetrafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 70842875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).