ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C17H23N3O3S — CID 97225861

IUPACethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESC=CCn1c(S[C@@H](C(=O)OCC)C(C)C)nnc1-c1ccoc1C
InChIInChI=1S/C17H23N3O3S/c1-6-9-20-15(13-8-10-23-12(13)5)18-19-17(20)24-14(11(3)4)16(21)22-7-2/h6,8,10-11,14H,1,7,9H2,2-5H3/t14-/m1/s1
InChIKeyOIKLUIWSAZBNCP-CQSZACIVSA-N
MW349.46 g/mol
LogP3.71
Rot. Bonds8

About ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 97225861) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID97225861
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESC=CCn1c(S[C@@H](C(=O)OCC)C(C)C)nnc1-c1ccoc1C
InChIInChI=1S/C17H23N3O3S/c1-6-9-20-15(13-8-10-23-12(13)5)18-19-17(20)24-14(11(3)4)16(21)22-7-2/h6,8,10-11,14H,1,7,9H2,2-5H3/t14-/m1/s1
InChIKeyOIKLUIWSAZBNCP-CQSZACIVSA-N
XLogP3.71
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234611
3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60585581
2-N,2-N-dimethyl-6-[1-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
CID 46658395
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397
(1E)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 43036991
(2R)-N-carbamoyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7869874
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19726233
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46526430
N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60529331

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 97225861) is ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is C=CCn1c(S[C@@H](C(=O)OCC)C(C)C)nnc1-c1ccoc1C.
What is the InChIKey of ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is OIKLUIWSAZBNCP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-6-9-20-15(13-8-10-23-12(13)5)18-19-17(20)24-14(11(3)4)16(21)22-7-2/h6,8,10-11,14H,1,7,9H2,2-5H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 349.46 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 97225861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).