2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid

C14H22N4O3 — CID 107461579

IUPAC2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCCN(C(=O)Cn1cc(CC(=O)O)nn1)C1CCCCC1
InChIInChI=1S/C14H22N4O3/c1-2-18(12-6-4-3-5-7-12)13(19)10-17-9-11(15-16-17)8-14(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)
InChIKeyZLPPPMNDLAJJTE-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.09
Rot. Bonds6

About 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid

2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 107461579) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID107461579
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCCN(C(=O)Cn1cc(CC(=O)O)nn1)C1CCCCC1
InChIInChI=1S/C14H22N4O3/c1-2-18(12-6-4-3-5-7-12)13(19)10-17-9-11(15-16-17)8-14(20)21/h9,12H,2-8,10H2,1H3,(H,20,21)
InChIKeyZLPPPMNDLAJJTE-UHFFFAOYSA-N
XLogP1.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-ethyl-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62400586
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopentyl-N-ethylacetamide
CID 113314068
N-cyclopropyl-N-ethyl-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetamide
CID 66192880
N-cyclopentyl-N-ethyl-2-(tetrazol-1-yl)acetamide
CID 134060769
2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 116642132
2-[4-(aminomethyl)triazol-1-yl]-N,N-diethylacetamide
CID 62055542
2-[[1-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid
CID 166300196
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 62055546
2-[1-(2-hydroxycycloheptyl)triazol-4-yl]acetic acid
CID 107461685
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid (CID 107461579) is 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid is CCN(C(=O)Cn1cc(CC(=O)O)nn1)C1CCCCC1.
What is the InChIKey of 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is ZLPPPMNDLAJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-18(12-6-4-3-5-7-12)13(19)10-17-9-11(15-16-17)8-14(20)21/h9,12H,2-8,10H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid?
2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 294.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).