1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H22N4O3 — CID 60941712

IUPAC1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)CC1(C(=O)O)CCCCC1)c1nncn1C
InChIInChI=1S/C14H22N4O3/c1-10(12-17-15-9-18(12)2)16-11(19)8-14(13(20)21)6-4-3-5-7-14/h9-10H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBOBGRFUUCOECNP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 60941712) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID60941712
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)CC1(C(=O)O)CCCCC1)c1nncn1C
InChIInChI=1S/C14H22N4O3/c1-10(12-17-15-9-18(12)2)16-11(19)8-14(13(20)21)6-4-3-5-7-14/h9-10H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyBOBGRFUUCOECNP-UHFFFAOYSA-N
XLogP1.42
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
CID 63130828
3-ethyl-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147886
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
3-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63139112
[1-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]cyclohexyl]methanol
CID 81413588
2-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 83071948
1-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]cycloheptan-1-ol
CID 62117715
1-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60934441
1-[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43402811

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 60941712) is 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(NC(=O)CC1(C(=O)O)CCCCC1)c1nncn1C.
What is the InChIKey of 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is BOBGRFUUCOECNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(12-17-15-9-18(12)2)16-11(19)8-14(13(20)21)6-4-3-5-7-14/h9-10H,3-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60941712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).