1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

C13H16N4O2S — CID 61434870

IUPAC1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H16N4O2S/c18-13(19)12-8-17(15-14-12)5-4-16(11-1-2-11)7-10-3-6-20-9-10/h3,6,8-9,11H,1-2,4-5,7H2,(H,18,19)
InChIKeyAUZGEUNELSUNPI-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.70
Rot. Bonds7

About 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 61434870) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID61434870
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1
InChIInChI=1S/C13H16N4O2S/c18-13(19)12-8-17(15-14-12)5-4-16(11-1-2-11)7-10-3-6-20-9-10/h3,6,8-9,11H,1-2,4-5,7H2,(H,18,19)
InChIKeyAUZGEUNELSUNPI-UHFFFAOYSA-N
XLogP1.70
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 61434870) is 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN(Cc2ccsc2)C2CC2)nn1.
What is the InChIKey of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is AUZGEUNELSUNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-13(19)12-8-17(15-14-12)5-4-16(11-1-2-11)7-10-3-6-20-9-10/h3,6,8-9,11H,1-2,4-5,7H2,(H,18,19).
What are the key properties of 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61434870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).