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

C19H21N3O3S — CID 31582350

IUPACmethyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCCn1c(SCc2occc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H21N3O3S/c1-4-9-22-17(14-7-5-6-13(2)11-14)20-21-19(22)26-12-16-15(8-10-25-16)18(23)24-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyWHZXMVKXAJXCDH-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.34
Rot. Bonds7

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

methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 31582350) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID31582350
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namemethyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCCCn1c(SCc2occc2C(=O)OC)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H21N3O3S/c1-4-9-22-17(14-7-5-6-13(2)11-14)20-21-19(22)26-12-16-15(8-10-25-16)18(23)24-3/h5-8,10-11H,4,9,12H2,1-3H3
InChIKeyWHZXMVKXAJXCDH-UHFFFAOYSA-N
XLogP4.34
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582481
methyl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582413
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
ethyl 2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24571242
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51141954
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8882186
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
methyl 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31524910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 31582350) is methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is CCCn1c(SCc2occc2C(=O)OC)nnc1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is WHZXMVKXAJXCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-9-22-17(14-7-5-6-13(2)11-14)20-21-19(22)26-12-16-15(8-10-25-16)18(23)24-3/h5-8,10-11H,4,9,12H2,1-3H3.
What are the key properties of methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 31582350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).