1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid

C14H22N4O3 — CID 154771376

IUPAC1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2CCCC[C@@H]2NC2CCCOC2)nn1
InChIInChI=1S/C14H22N4O3/c19-14(20)12-8-18(17-16-12)13-6-2-1-5-11(13)15-10-4-3-7-21-9-10/h8,10-11,13,15H,1-7,9H2,(H,19,20)/t10?,11-,13+/m0/s1
InChIKeyJXZGOJDYTMRGGM-QMDRTORHSA-N
MW294.35 g/mol
LogP1.23
Rot. Bonds4

About 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid

1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid (PubChem CID 154771376) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid
PubChem CID154771376
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2CCCC[C@@H]2NC2CCCOC2)nn1
InChIInChI=1S/C14H22N4O3/c19-14(20)12-8-18(17-16-12)13-6-2-1-5-11(13)15-10-4-3-7-21-9-10/h8,10-11,13,15H,1-7,9H2,(H,19,20)/t10?,11-,13+/m0/s1
InChIKeyJXZGOJDYTMRGGM-QMDRTORHSA-N
XLogP1.23
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310648
1-[(1S,2R)-2-[[2-(5-methylthiophen-2-yl)acetyl]amino]cyclohexyl]triazole-4-carboxylic acid
CID 166258863
1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid
CID 166377079
2-(oxan-3-ylamino)pyrimidine-5-carboxylic acid
CID 115033816
[1-[(1R,2S)-2-[[(2S,6R)-2,6-dimethyloxan-4-yl]amino]cyclohexyl]triazol-4-yl]methanol
CID 129324574
1-[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-3-yl]triazole-4-carboxylic acid
CID 171921086
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
CID 79919425
(1-cyclobutyltriazol-4-yl)-[3-(oxetan-3-ylamino)azetidin-1-yl]methanone
CID 167775813
methyl 1-[(4S,5S,6S)-5-hydroxy-8-oxaspiro[5.6]dodecan-4-yl]triazole-4-carboxylate
CID 125448848
1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308948
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
N-cycloheptyloxan-3-amine
CID 63359772

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid (CID 154771376) is 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid is O=C(O)c1cn([C@@H]2CCCC[C@@H]2NC2CCCOC2)nn1.
What is the InChIKey of 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid?
The InChIKey is JXZGOJDYTMRGGM-QMDRTORHSA-N. The full InChI is InChI=1S/C14H22N4O3/c19-14(20)12-8-18(17-16-12)13-6-2-1-5-11(13)15-10-4-3-7-21-9-10/h8,10-11,13,15H,1-7,9H2,(H,19,20)/t10?,11-,13+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid?
1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid is sourced from PubChem (CID 154771376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).