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

C11H15N3O2 — CID 125450352

IUPACmethyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C11H15N3O2/c1-16-11(15)8-4-5-9-12-13-10(7-2-3-7)14(9)6-8/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyMHQQMQUEXCRJMB-QMMMGPOBSA-N
MW221.26 g/mol
LogP0.89
Rot. Bonds2

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

methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 125450352) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID125450352
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Namemethyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C11H15N3O2/c1-16-11(15)8-4-5-9-12-13-10(7-2-3-7)14(9)6-8/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyMHQQMQUEXCRJMB-QMMMGPOBSA-N
XLogP0.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate
CID 146099695
methyl (6R)-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 125449866
methyl 3-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248307
methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248303
methyl 3-(1-methylindol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 136556964
methyl 3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248543
methyl 1-chloro-3-(oxolan-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248214
3-(thian-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147856
methyl 3-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 138031228
tert-butyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexane-1-carboxylate
CID 167945088
methyl 3-(oxolan-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
CID 117248213
methyl 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 113229250

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 125450352) is methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)[C@H]1CCc2nnc(C3CC3)n2C1.
What is the InChIKey of methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is MHQQMQUEXCRJMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-16-11(15)8-4-5-9-12-13-10(7-2-3-7)14(9)6-8/h7-8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 125450352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).