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

C16H18N4O2S — CID 5061980

IUPACmethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C)C(=O)OC
InChIInChI=1S/C16H18N4O2S/c1-4-13(15(21)22-3)23-16-19-18-14(20(16)2)11-9-17-12-8-6-5-7-10(11)12/h5-9,13,17H,4H2,1-3H3
InChIKeyBSFDGLQNADUGKU-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.01
Rot. Bonds5

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

methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 5061980) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID5061980
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C)C(=O)OC
InChIInChI=1S/C16H18N4O2S/c1-4-13(15(21)22-3)23-16-19-18-14(20(16)2)11-9-17-12-8-6-5-7-10(11)12/h5-9,13,17H,4H2,1-3H3
InChIKeyBSFDGLQNADUGKU-UHFFFAOYSA-N
XLogP3.01
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 5061980) is methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCC(Sc1nnc(-c2c[nH]c3ccccc23)n1C)C(=O)OC.
What is the InChIKey of methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is BSFDGLQNADUGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-13(15(21)22-3)23-16-19-18-14(20(16)2)11-9-17-12-8-6-5-7-10(11)12/h5-9,13,17H,4H2,1-3H3.
What are the key properties of methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 330.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 5061980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).