5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid

C13H15N5O2 — CID 66148008

IUPAC5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cncn2C2CC2)c1C1CC1
InChIInChI=1S/C13H15N5O2/c19-13(20)11-12(8-1-2-8)18(16-15-11)6-10-5-14-7-17(10)9-3-4-9/h5,7-9H,1-4,6H2,(H,19,20)
InChIKeyHKZCPXQKKKAYLY-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.43
Rot. Bonds5

About 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 66148008) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID66148008
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cncn2C2CC2)c1C1CC1
InChIInChI=1S/C13H15N5O2/c19-13(20)11-12(8-1-2-8)18(16-15-11)6-10-5-14-7-17(10)9-3-4-9/h5,7-9H,1-4,6H2,(H,19,20)
InChIKeyHKZCPXQKKKAYLY-UHFFFAOYSA-N
XLogP1.43
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114398
1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
1,5-dicyclopropyltriazole-4-carboxylic acid
CID 105446875
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 55029564
1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 66140474
5-cyclopropyl-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62053900
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054590
1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid (CID 66148008) is 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cncn2C2CC2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is HKZCPXQKKKAYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c19-13(20)11-12(8-1-2-8)18(16-15-11)6-10-5-14-7-17(10)9-3-4-9/h5,7-9H,1-4,6H2,(H,19,20).
What are the key properties of 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(3-cyclopropylimidazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66148008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).