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

C14H17N3O3S — CID 78764128

IUPACmethyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESC=CCn1c(C)nnc1SCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C14H17N3O3S/c1-5-6-17-10(3)15-16-14(17)21-8-11-7-12(9(2)20-11)13(18)19-4/h5,7H,1,6,8H2,2-4H3
InChIKeyDCGRGCUPPXPJPL-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.75
Rot. Bonds6

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

methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 78764128) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID78764128
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
SMILESC=CCn1c(C)nnc1SCc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C14H17N3O3S/c1-5-6-17-10(3)15-16-14(17)21-8-11-7-12(9(2)20-11)13(18)19-4/h5,7H,1,6,8H2,2-4H3
InChIKeyDCGRGCUPPXPJPL-UHFFFAOYSA-N
XLogP2.75
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 7869617
methyl 3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 78764240
methyl 5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 2121002
methyl 2-methyl-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 8809732
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
methyl 4-[4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49312196
methyl 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 78766430
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238
methyl 5-[[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 4875951
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47119486
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172
1-(3,4-dichlorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764227

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate (CID 78764128) is methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is C=CCn1c(C)nnc1SCc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is DCGRGCUPPXPJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-5-6-17-10(3)15-16-14(17)21-8-11-7-12(9(2)20-11)13(18)19-4/h5,7H,1,6,8H2,2-4H3.
What are the key properties of methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 78764128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).