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

C13H15N3O4S — CID 71907307

IUPACmethyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(CO)n1C1CC1
InChIInChI=1S/C13H15N3O4S/c1-19-12(18)9-4-5-20-10(9)7-21-13-15-14-11(6-17)16(13)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyVAPUBNBIUZAFPG-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.78
Rot. Bonds6

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

methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 71907307) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID71907307
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(CO)n1C1CC1
InChIInChI=1S/C13H15N3O4S/c1-19-12(18)9-4-5-20-10(9)7-21-13-15-14-11(6-17)16(13)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3
InChIKeyVAPUBNBIUZAFPG-UHFFFAOYSA-N
XLogP1.78
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
ethyl 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 16507063
methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 51091396
methyl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582413
methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 31032427
methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582350
(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methanol
CID 83383698
methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 38668655
methyl 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582481
methyl 2-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 24620960
methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 135914895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 71907307) is methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnc(CO)n1C1CC1.
What is the InChIKey of methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is VAPUBNBIUZAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-19-12(18)9-4-5-20-10(9)7-21-13-15-14-11(6-17)16(13)8-2-3-8/h4-5,8,17H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 71907307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).