methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C14H16ClN3O2S — CID 105393648

IUPACmethyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(CC3CCSCC3)n2c1
InChIInChI=1S/C14H16ClN3O2S/c1-20-14(19)10-7-11(15)13-17-16-12(18(13)8-10)6-9-2-4-21-5-3-9/h7-9H,2-6H2,1H3
InChIKeyULZXZXVJVILARC-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.86
Rot. Bonds3

About methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 105393648) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID105393648
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Namemethyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(Cl)c2nnc(CC3CCSCC3)n2c1
InChIInChI=1S/C14H16ClN3O2S/c1-20-14(19)10-7-11(15)13-17-16-12(18(13)8-10)6-9-2-4-21-5-3-9/h7-9H,2-6H2,1H3
InChIKeyULZXZXVJVILARC-UHFFFAOYSA-N
XLogP2.86
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393575
methyl 8-chloro-3-(2-methoxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103022470
methyl 3-(thiolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117144980
methyl 8-chloro-3-(2,2,3,3-tetramethylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393643
methyl 8-chloro-3-(pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393637
methyl 8-chloro-3-(2,2-dimethylcyclopentyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 107183313
methyl 8-chloro-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393688
methyl 8-chloro-3-pentan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393660
methyl 3-(oxolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140093
methyl 8-chloro-3-(1,4-dioxan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393585
methyl 8-chloro-3-(5-hydroxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393608
6-methoxy-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117137940

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 105393648) is methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1cc(Cl)c2nnc(CC3CCSCC3)n2c1.
What is the InChIKey of methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is ULZXZXVJVILARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-20-14(19)10-7-11(15)13-17-16-12(18(13)8-10)6-9-2-4-21-5-3-9/h7-9H,2-6H2,1H3.
What are the key properties of methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 325.82 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-3-(thian-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 105393648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).