ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate

C13H15N3O3S — CID 18145318

IUPACethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H15N3O3S/c1-2-18-12(17)9-5-6-19-10(9)7-20-13-14-11(15-16-13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,15,16)
InChIKeyKMNUYALXHHOYQJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate

ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 18145318) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID18145318
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Nameethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C13H15N3O3S/c1-2-18-12(17)9-5-6-19-10(9)7-20-13-14-11(15-16-13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,15,16)
InChIKeyKMNUYALXHHOYQJ-UHFFFAOYSA-N
XLogP2.74
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
CID 82841021
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 16507063
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16587073
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166650
N-cyclopropyl-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 18144168
ethyl 3-cyclopropyl-6-oxo-1H-pyridazine-5-carboxylate
CID 121205225
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2-oxazole
CID 18144180
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (CID 18145318) is ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1n[nH]c(C2CC2)n1.
What is the InChIKey of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is KMNUYALXHHOYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-18-12(17)9-5-6-19-10(9)7-20-13-14-11(15-16-13)8-3-4-8/h5-6,8H,2-4,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 18145318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).