6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

C11H16N4O2 — CID 174211500

IUPAC6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCCc1ncn(C2CC3(C2)CN(C(=O)O)C3)n1
InChIInChI=1S/C11H16N4O2/c1-2-9-12-7-15(13-9)8-3-11(4-8)5-14(6-11)10(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLHACYULUQTWCCD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.16
Rot. Bonds2

About 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid

6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 174211500) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID174211500
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCCc1ncn(C2CC3(C2)CN(C(=O)O)C3)n1
InChIInChI=1S/C11H16N4O2/c1-2-9-12-7-15(13-9)8-3-11(4-8)5-14(6-11)10(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLHACYULUQTWCCD-UHFFFAOYSA-N
XLogP1.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533000
Tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
Tert-butyl 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162745769
Tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
4-(1-Cyclopropyl-1,2,4-triazol-3-yl)-4-methylpiperidine-1-carboxylic acid
CID 165177666
1-[6-[3-(1-Hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 166084408
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 169724584
Tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170565658
Tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565672
Tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565674
6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-N,N-dimethyl-2,6-diazaspiro[3.3]heptane-2-sulfonamide
CID 170565799
Tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 174211500) is 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is CCc1ncn(C2CC3(C2)CN(C(=O)O)C3)n1.
What is the InChIKey of 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is LHACYULUQTWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-9-12-7-15(13-9)8-3-11(4-8)5-14(6-11)10(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 174211500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).