1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid

C9H13N3O4 — CID 82211957

IUPAC1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCC(=O)O
InChIInChI=1S/C9H13N3O4/c1-2-6-8(9(15)16)10-11-12(6)5-3-4-7(13)14/h2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWARTWOPYSYYVNH-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.40
Rot. Bonds6

About 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid

1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 82211957) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID82211957
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCC(=O)O
InChIInChI=1S/C9H13N3O4/c1-2-6-8(9(15)16)10-11-12(6)5-3-4-7(13)14/h2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWARTWOPYSYYVNH-UHFFFAOYSA-N
XLogP0.40
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 82891911
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 103121487
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid (CID 82211957) is 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCCC(=O)O.
What is the InChIKey of 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is WARTWOPYSYYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-6-8(9(15)16)10-11-12(6)5-3-4-7(13)14/h2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid?
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82211957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).