3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

C17H22N4S — CID 5065928

IUPAC3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4S/c1-4-21-16(19-20-17(21)22-10-9-12(2)3)14-11-18-15-8-6-5-7-13(14)15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyXDOWDPQQDQAREO-UHFFFAOYSA-N
MW314.46 g/mol
LogP4.58
Rot. Bonds6

About 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole

3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 5065928) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID5065928
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4S/c1-4-21-16(19-20-17(21)22-10-9-12(2)3)14-11-18-15-8-6-5-7-13(14)15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyXDOWDPQQDQAREO-UHFFFAOYSA-N
XLogP4.58
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 54.58
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-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole (CID 5065928) is 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is CCn1c(SCCC(C)C)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is XDOWDPQQDQAREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-4-21-16(19-20-17(21)22-10-9-12(2)3)14-11-18-15-8-6-5-7-13(14)15/h5-8,11-12,18H,4,9-10H2,1-3H3.
What are the key properties of 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole?
3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 314.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-(3-methylbutylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 5065928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).