2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol

C14H14F3N5OS — CID 23380811

IUPAC2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
SMILESCC(C)(CO)CSc1nc2cccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H14F3N5OS/c1-13(2,6-23)7-24-11-10-20-21-12(14(15,16)17)22(10)9-8(19-11)4-3-5-18-9/h3-5,23H,6-7H2,1-2H3
InChIKeyHIYNVJAEVREHBY-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.80
Rot. Bonds4

About 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol

2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol (PubChem CID 23380811) has the molecular formula C14H14F3N5OS and a molecular weight of 357.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
PubChem CID23380811
Molecular FormulaC14H14F3N5OS
Molecular Weight357.36 g/mol
Exact Mass357.09
IUPAC Name2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
SMILESCC(C)(CO)CSc1nc2cccnc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H14F3N5OS/c1-13(2,6-23)7-24-11-10-20-21-12(14(15,16)17)22(10)9-8(19-11)4-3-5-18-9/h3-5,23H,6-7H2,1-2H3
InChIKeyHIYNVJAEVREHBY-UHFFFAOYSA-N
XLogP2.80
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
CID 23380695
[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
CID 23380837
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380730
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380816
4-[[5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]sulfanyl]butan-1-ol
CID 23380612
2,3-dimethyl-3-(3-methylimidazo[4,5-b]pyridin-2-yl)butan-2-amine
CID 65261518
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
2-amino-3-[(3-bromo-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 64819740
(3R)-4-hydroxy-2-methyl-3-phenyl-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylbutanamide
CID 140836337
4-[[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
CID 50742731

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol (CID 23380811) is 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol is CC(C)(CO)CSc1nc2cccnc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol?
The InChIKey is HIYNVJAEVREHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5OS/c1-13(2,6-23)7-24-11-10-20-21-12(14(15,16)17)22(10)9-8(19-11)4-3-5-18-9/h3-5,23H,6-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol?
2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol has a molecular weight of 357.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 23380811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).