3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole

C14H16N4S — CID 171980881

IUPAC3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
SMILESCCSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIInChI=1S/C14H16N4S/c1-4-19-14-15-13-12(16-17-14)10-7-5-6-8-11(10)18(13)9(2)3/h5-9H,4H2,1-3H3
InChIKeyNZSIIWSJYGMNGH-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.67
Rot. Bonds3

About 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole

3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole (PubChem CID 171980881) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
PubChem CID171980881
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
SMILESCCSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIInChI=1S/C14H16N4S/c1-4-19-14-15-13-12(16-17-14)10-7-5-6-8-11(10)18(13)9(2)3/h5-9H,4H2,1-3H3
InChIKeyNZSIIWSJYGMNGH-UHFFFAOYSA-N
XLogP3.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole (CID 171980881) is 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole is CCSc1nnc2c3ccccc3n(C(C)C)c2n1.
What is the InChIKey of 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is NZSIIWSJYGMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-4-19-14-15-13-12(16-17-14)10-7-5-6-8-11(10)18(13)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 272.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 171980881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).