3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine

C15H18FN5S — CID 134595270

IUPAC3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIInChI=1S/C15H18FN5S/c1-20(2)7-4-8-22-15-17-14-13(18-19-15)11-9-10(16)5-6-12(11)21(14)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyYQPVAWKXBUUOGW-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.70
Rot. Bonds5

About 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine

3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine (PubChem CID 134595270) has the molecular formula C15H18FN5S and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine
PubChem CID134595270
Molecular FormulaC15H18FN5S
Molecular Weight319.41 g/mol
Exact Mass319.13
IUPAC Name3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIInChI=1S/C15H18FN5S/c1-20(2)7-4-8-22-15-17-14-13(18-19-15)11-9-10(16)5-6-12(11)21(14)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyYQPVAWKXBUUOGW-UHFFFAOYSA-N
XLogP2.70
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine (CID 134595270) is 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine is CN(C)CCCSc1nnc2c3cc(F)ccc3n(C)c2n1.
What is the InChIKey of 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine?
The InChIKey is YQPVAWKXBUUOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5S/c1-20(2)7-4-8-22-15-17-14-13(18-19-15)11-9-10(16)5-6-12(11)21(14)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine?
3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine has a molecular weight of 319.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 134595270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).