pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H22F2N4O3 — CID 135412480

IUPACpentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H22F2N4O3/c1-3-4-5-10-27-17(26)15-12(2)24-19-22-11-23-25(19)16(15)13-6-8-14(9-7-13)28-18(20)21/h6-9,11,16,18H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyQLBWOURSRARKOA-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.90
Rot. Bonds8

About pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135412480) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135412480
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Namepentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H22F2N4O3/c1-3-4-5-10-27-17(26)15-12(2)24-19-22-11-23-25(19)16(15)13-6-8-14(9-7-13)28-18(20)21/h6-9,11,16,18H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyQLBWOURSRARKOA-UHFFFAOYSA-N
XLogP3.90
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135412480) is pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)cc1.
What is the InChIKey of pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QLBWOURSRARKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-3-4-5-10-27-17(26)15-12(2)24-19-22-11-23-25(19)16(15)13-6-8-14(9-7-13)28-18(20)21/h6-9,11,16,18H,3-5,10H2,1-2H3,(H,22,23,24).
What are the key properties of pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135412480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).