5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid

C11H14N6O3 — CID 161297081

IUPAC5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESNC1CCC(n2cc(-c3nnc(C(=O)O)o3)nn2)CC1
InChIInChI=1S/C11H14N6O3/c12-6-1-3-7(4-2-6)17-5-8(13-16-17)9-14-15-10(20-9)11(18)19/h5-7H,1-4,12H2,(H,18,19)
InChIKeyVHCPLGGBCUGGNN-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.47
Rot. Bonds3

About 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid

5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 161297081) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID161297081
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESNC1CCC(n2cc(-c3nnc(C(=O)O)o3)nn2)CC1
InChIInChI=1S/C11H14N6O3/c12-6-1-3-7(4-2-6)17-5-8(13-16-17)9-14-15-10(20-9)11(18)19/h5-7H,1-4,12H2,(H,18,19)
InChIKeyVHCPLGGBCUGGNN-UHFFFAOYSA-N
XLogP0.47
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]triazol-1-yl]piperidin-1-yl]ethanone
CID 71589663
2-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 53318034
4-[4-(5-methylidene-4H-1,3-oxazol-2-yl)triazol-1-yl]cyclohexan-1-amine
CID 162042327
[1-(4-aminocyclohexyl)triazol-4-yl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502169
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 74247946
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70720670
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137340320
1-(4-aminocyclohexyl)-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
CID 70768511
N-(4-aminocyclohexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63284768
1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-(4-aminocyclohexyl)triazol-4-yl]methanone
CID 155919476
[1-(4-aminocyclohexyl)triazol-4-yl]-[(3S)-3-phenylpiperazin-1-yl]methanone
CID 98260169

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid (CID 161297081) is 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid is NC1CCC(n2cc(-c3nnc(C(=O)O)o3)nn2)CC1.
What is the InChIKey of 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is VHCPLGGBCUGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c12-6-1-3-7(4-2-6)17-5-8(13-16-17)9-14-15-10(20-9)11(18)19/h5-7H,1-4,12H2,(H,18,19).
What are the key properties of 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-aminocyclohexyl)triazol-4-yl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 161297081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).