1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

C12H15N3O3 — CID 62054917

IUPAC1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(C)o1
InChIInChI=1S/C12H15N3O3/c1-3-4-10-11(12(16)17)13-14-15(10)7-9-6-5-8(2)18-9/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKVEFOQTYRBDLFZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.88
Rot. Bonds5

About 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid

1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 62054917) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
PubChem CID62054917
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1Cc1ccc(C)o1
InChIInChI=1S/C12H15N3O3/c1-3-4-10-11(12(16)17)13-14-15(10)7-9-6-5-8(2)18-9/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyKVEFOQTYRBDLFZ-UHFFFAOYSA-N
XLogP1.88
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylate
CID 102646144
1-[(5-chlorothiophen-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054581
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(3-carboxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 82204359
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055423
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
5-(2-methoxyethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole-4-carboxylic acid
CID 102645958
1-[(2-fluoro-4-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 102878634
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055959

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid (CID 62054917) is 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1Cc1ccc(C)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is KVEFOQTYRBDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-4-10-11(12(16)17)13-14-15(10)7-9-6-5-8(2)18-9/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid?
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).