2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol

C17H15FN4OS — CID 20823957

IUPAC2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol
SMILESCc1cnc2c(NCCO)nc3cc(-c4ccc(F)cc4)sc3n12
InChIInChI=1S/C17H15FN4OS/c1-10-9-20-16-15(19-6-7-23)21-13-8-14(24-17(13)22(10)16)11-2-4-12(18)5-3-11/h2-5,8-9,23H,6-7H2,1H3,(H,19,21)
InChIKeyKXYQQRTYMVPJTR-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.46
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol

2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol (PubChem CID 20823957) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol
PubChem CID20823957
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol
SMILESCc1cnc2c(NCCO)nc3cc(-c4ccc(F)cc4)sc3n12
InChIInChI=1S/C17H15FN4OS/c1-10-9-20-16-15(19-6-7-23)21-13-8-14(24-17(13)22(10)16)11-2-4-12(18)5-3-11/h2-5,8-9,23H,6-7H2,1H3,(H,19,21)
InChIKeyKXYQQRTYMVPJTR-UHFFFAOYSA-N
XLogP3.46
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol (CID 20823957) is 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol is Cc1cnc2c(NCCO)nc3cc(-c4ccc(F)cc4)sc3n12.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol?
The InChIKey is KXYQQRTYMVPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-10-9-20-16-15(19-6-7-23)21-13-8-14(24-17(13)22(10)16)11-2-4-12(18)5-3-11/h2-5,8-9,23H,6-7H2,1H3,(H,19,21).
What are the key properties of 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol?
2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol has a molecular weight of 342.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]amino]ethanol is sourced from PubChem (CID 20823957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).