ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H23N3O3S — CID 651935

IUPACethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C18H23N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyDWEODNPTNPKGAK-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 651935) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID651935
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C18H23N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyDWEODNPTNPKGAK-UHFFFAOYSA-N
XLogP2.70
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-dimethyl-acetamide
CID 651434
3-(2-Chloro-benzylsulfanyl)-5-methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole
CID 655386
4-{[(5-benzyl-4-propyl-4H-1,2,4-triazol-3-yl)thio]acetyl}morpholine
CID 1315922
2-[5-Benzyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3149068
2-[[4-(Oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3180955
2-[[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester
CID 6469195
methyl {[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 6469441
3-(4-Chloro-benzylsulfanyl)-5-methyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole
CID 647746
[(5-Benzyl-4-ethyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 762206
2-[[5-Benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3149071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 651935) is ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1.
What is the InChIKey of ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DWEODNPTNPKGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-23-17(22)13-25-18-20-19-16(11-14-7-4-3-5-8-14)21(18)12-15-9-6-10-24-15/h3-5,7-8,15H,2,6,9-13H2,1H3.
What are the key properties of ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 361.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 651935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).