3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

C13H14N4S — CID 3613607

IUPAC3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCCn1c(SC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C13H14N4S/c1-3-17-12(15-16-13(17)18-2)10-8-14-11-7-5-4-6-9(10)11/h4-8,14H,3H2,1-2H3
InChIKeyCSZXTMBAZVLRTD-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 3613607) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID3613607
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESCCn1c(SC)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C13H14N4S/c1-3-17-12(15-16-13(17)18-2)10-8-14-11-7-5-4-6-9(10)11/h4-8,14H,3H2,1-2H3
InChIKeyCSZXTMBAZVLRTD-UHFFFAOYSA-N
XLogP3.17
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (CID 3613607) is 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is CCn1c(SC)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is CSZXTMBAZVLRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-17-12(15-16-13(17)18-2)10-8-14-11-7-5-4-6-9(10)11/h4-8,14H,3H2,1-2H3.
What are the key properties of 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 258.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 3613607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).