1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid

C11H15N5O2 — CID 62055256

IUPAC1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCn1ccnc1
InChIInChI=1S/C11H15N5O2/c1-2-3-9-10(11(17)18)13-14-16(9)7-6-15-5-4-12-8-15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySBIBQHNDCYVSMW-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.83
Rot. Bonds6

About 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid

1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 62055256) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid
PubChem CID62055256
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCn1ccnc1
InChIInChI=1S/C11H15N5O2/c1-2-3-9-10(11(17)18)13-14-16(9)7-6-15-5-4-12-8-15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeySBIBQHNDCYVSMW-UHFFFAOYSA-N
XLogP0.83
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
1-[(5-methylfuran-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62054917
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
benzoic acid;1-propylimidazole
CID 173073057
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
carbonic acid;1-dodecylimidazole
CID 175596781
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
acetic acid;1-decylimidazole
CID 175546754

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid (CID 62055256) is 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is SBIBQHNDCYVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-2-3-9-10(11(17)18)13-14-16(9)7-6-15-5-4-12-8-15/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid?
1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).