1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid

C15H24N4O3 — CID 94942250

IUPAC1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H24N4O3/c1-3-7-12-14(15(21)22)16-17-19(12)10-13(20)18(2)11-8-5-4-6-9-11/h11H,3-10H2,1-2H3,(H,21,22)
InChIKeyLXEIWTMQQXFXLQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.72
Rot. Bonds6

About 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid

1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid (PubChem CID 94942250) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
PubChem CID94942250
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1CC(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H24N4O3/c1-3-7-12-14(15(21)22)16-17-19(12)10-13(20)18(2)11-8-5-4-6-9-11/h11H,3-10H2,1-2H3,(H,21,22)
InChIKeyLXEIWTMQQXFXLQ-UHFFFAOYSA-N
XLogP1.72
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminoethyl)-1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 103119301
1-(oxan-2-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 62055419
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carboxylic acid
CID 82205617
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid
CID 82202464
1-(2,2-difluoroethyl)-5-propyltriazole-4-carboxylic acid
CID 62054405
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62056126
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
N-cyclohexyl-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 51075621

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid (CID 94942250) is 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1CC(=O)N(C)C1CCCCC1.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
The InChIKey is LXEIWTMQQXFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-7-12-14(15(21)22)16-17-19(12)10-13(20)18(2)11-8-5-4-6-9-11/h11H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid?
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 94942250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).