(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

C14H21N3O2 — CID 104963301

IUPAC(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyASKUQWQNBIIGCI-ZJUUUORDSA-N
MW263.34 g/mol
LogP2.25
Rot. Bonds2

About (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104963301) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104963301
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1nc(C(C)(C)C)nc1[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyASKUQWQNBIIGCI-ZJUUUORDSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-4-methylcyclopentane-1-carboxylic acid
CID 114392968
(1S,6R)-6-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963303
(1S,6R)-6-(2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 94552877
6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 112597619
5-(azetidin-3-yl)-3-tert-butyl-1-methyl-1,2,4-triazole
CID 84665686
(1S,6R)-6-(1-ethylimidazo[4,5-c]pyridin-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 104962934
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62721046
(1S,6R)-6-([1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 94882190
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
6-(1-ethyl-4-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 60783351
(1S,6R)-6-(1-ethyl-5-fluorobenzimidazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 104962914

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 104963301) is (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cn1nc(C(C)(C)C)nc1[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ASKUQWQNBIIGCI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,3)13-15-11(17(4)16-13)9-7-5-6-8-10(9)12(18)19/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104963301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).