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

C16H18FN5OS — CID 2990846

IUPAC4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
SMILESCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21
InChIInChI=1S/C16H18FN5OS/c1-21-13-3-2-11(17)10-12(13)14-15(21)18-16(20-19-14)24-9-6-22-4-7-23-8-5-22/h2-3,10H,4-9H2,1H3
InChIKeyDQRLTRVOQFDNBL-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.08
Rot. Bonds4

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

4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine (PubChem CID 2990846) has the molecular formula C16H18FN5OS and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
PubChem CID2990846
Molecular FormulaC16H18FN5OS
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Name4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
SMILESCn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21
InChIInChI=1S/C16H18FN5OS/c1-21-13-3-2-11(17)10-12(13)14-15(21)18-16(20-19-14)24-9-6-22-4-7-23-8-5-22/h2-3,10H,4-9H2,1H3
InChIKeyDQRLTRVOQFDNBL-UHFFFAOYSA-N
XLogP2.08
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine (CID 2990846) is 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine is Cn1c2ccc(F)cc2c2nnc(SCCN3CCOCC3)nc21.
What is the InChIKey of 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine?
The InChIKey is DQRLTRVOQFDNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5OS/c1-21-13-3-2-11(17)10-12(13)14-15(21)18-16(20-19-14)24-9-6-22-4-7-23-8-5-22/h2-3,10H,4-9H2,1H3.
What are the key properties of 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine?
4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine has a molecular weight of 347.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine is sourced from PubChem (CID 2990846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).