methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H19N3O3S — CID 7651805

IUPACmethyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19N3O3S/c1-4-21-16(15-9-10-24-12(15)2)19-20-18(21)25-11-13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11H2,1-3H3
InChIKeySSLFPGMOVDAYOZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 7651805) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID7651805
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H19N3O3S/c1-4-21-16(15-9-10-24-12(15)2)19-20-18(21)25-11-13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11H2,1-3H3
InChIKeySSLFPGMOVDAYOZ-UHFFFAOYSA-N
XLogP3.95
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651
methyl 4-[[4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464260
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464227
methyl 4-[[2-[[4-butyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3213782
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
methyl 4-[[5-(3-chloro-4-methylthiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464228
N-[4-[2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7651640
methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 18122401
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214064
dimethyl 5-[[2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19726381
2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-fluorophenyl)ethanone
CID 8676465

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 7651805) is methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccoc1C.
What is the InChIKey of methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is SSLFPGMOVDAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-21-16(15-9-10-24-12(15)2)19-20-18(21)25-11-13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11H2,1-3H3.
What are the key properties of methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 357.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7651805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).