1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid

C8H14N4O2 — CID 62054059

IUPAC1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCN
InChIInChI=1S/C8H14N4O2/c1-2-3-6-7(8(13)14)10-11-12(6)5-4-9/h2-5,9H2,1H3,(H,13,14)
InChIKeyXKOOJEJFMVMFOM-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.11
Rot. Bonds5

About 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid

1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid (PubChem CID 62054059) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
PubChem CID62054059
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CCN
InChIInChI=1S/C8H14N4O2/c1-2-3-6-7(8(13)14)10-11-12(6)5-4-9/h2-5,9H2,1H3,(H,13,14)
InChIKeyXKOOJEJFMVMFOM-UHFFFAOYSA-N
XLogP-0.11
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-(2-imidazol-1-ylethyl)-5-propyltriazole-4-carboxylic acid
CID 62055256
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
1-[(4-carbamoylphenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056127
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
5-propyl-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 63899667
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid (CID 62054059) is 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CCN.
What is the InChIKey of 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid?
The InChIKey is XKOOJEJFMVMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-2-3-6-7(8(13)14)10-11-12(6)5-4-9/h2-5,9H2,1H3,(H,13,14).
What are the key properties of 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid?
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid has a molecular weight of 198.23 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).