ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C17H20N4O2S — CID 135768486

IUPACethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyBANXFCBZPNYXIH-CQSZACIVSA-N
MW344.44 g/mol
LogP3.40
Rot. Bonds6

About ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 135768486) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID135768486
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyBANXFCBZPNYXIH-CQSZACIVSA-N
XLogP3.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 5048396
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 4137759
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135893334
diethyl 2-[[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanedioate
CID 4253347
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2975254
(2R)-1-(1H-indol-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7814867
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 135768486) is ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is BANXFCBZPNYXIH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-14(16(22)23-5-2)24-17-20-19-15(21(17)3)12-10-18-13-9-7-6-8-11(12)13/h6-10,14,18H,4-5H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 344.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 135768486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).