methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C16H25N3O2 — CID 164636707

IUPACmethyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)[C@H]1CCn2c(CCC3CCCCC3)nnc2C1
InChIInChI=1S/C16H25N3O2/c1-21-16(20)13-9-10-19-14(17-18-15(19)11-13)8-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3/t13-/m0/s1
InChIKeyWEXDCDNKWJCWIZ-ZDUSSCGKSA-N
MW291.39 g/mol
LogP2.53
Rot. Bonds4

About methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 164636707) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID164636707
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Namemethyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCOC(=O)[C@H]1CCn2c(CCC3CCCCC3)nnc2C1
InChIInChI=1S/C16H25N3O2/c1-21-16(20)13-9-10-19-14(17-18-15(19)11-13)8-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3/t13-/m0/s1
InChIKeyWEXDCDNKWJCWIZ-ZDUSSCGKSA-N
XLogP2.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Related Compounds

3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid hydrochloride
CID 154832850
Methyl 3-butan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 136557020
Ethyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 90304476
Methyl 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 176159215
Methyl 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 176159345
3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 82408557
methyl (7S)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 125450245
methyl (7R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 125450253
Methyl 4-[methyl-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
CID 136560703
Methyl 3-(2,2,2-trifluoroethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 137702436
Methyl 4-[methyl-[[8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]amino]butanoate
CID 167899561
Tert-butyl 3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 58417773

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 164636707) is methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is COC(=O)[C@H]1CCn2c(CCC3CCCCC3)nnc2C1.
What is the InChIKey of methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is WEXDCDNKWJCWIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-21-16(20)13-9-10-19-14(17-18-15(19)11-13)8-7-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 164636707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).