methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate

C14H11Cl2N3O3S — CID 2121002

IUPACmethyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)oc1C
InChIInChI=1S/C14H11Cl2N3O3S/c1-7-10(13(20)21-2)4-9(22-7)6-23-14-18-17-12-11(16)3-8(15)5-19(12)14/h3-5H,6H2,1-2H3
InChIKeyNBDKOCIPKWWLHD-UHFFFAOYSA-N
MW372.23 g/mol
LogP4.02
Rot. Bonds4

About methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate

methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate (PubChem CID 2121002) has the molecular formula C14H11Cl2N3O3S and a molecular weight of 372.23 g/mol. Its IUPAC name is methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
PubChem CID2121002
Molecular FormulaC14H11Cl2N3O3S
Molecular Weight372.23 g/mol
Exact Mass370.99
IUPAC Namemethyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)oc1C
InChIInChI=1S/C14H11Cl2N3O3S/c1-7-10(13(20)21-2)4-9(22-7)6-23-14-18-17-12-11(16)3-8(15)5-19(12)14/h3-5H,6H2,1-2H3
InChIKeyNBDKOCIPKWWLHD-UHFFFAOYSA-N
XLogP4.02
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 78764128
ethyl N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]carbamate
CID 3557511
methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7878626
methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 7869617
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 8787133
methyl 2-methyl-5-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 8804288
methyl 2-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 8809732
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
CID 7878452
methyl 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 78766430
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
N-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 4024218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate (CID 2121002) is methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CSc2nnc3c(Cl)cc(Cl)cn23)oc1C.
What is the InChIKey of methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
The InChIKey is NBDKOCIPKWWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3S/c1-7-10(13(20)21-2)4-9(22-7)6-23-14-18-17-12-11(16)3-8(15)5-19(12)14/h3-5H,6H2,1-2H3.
What are the key properties of methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate has a molecular weight of 372.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 2121002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).