4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene

C12H16F3N5 — CID 167173270

IUPAC4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)n(C)nc32)C1
InChIInChI=1S/C12H16F3N5/c1-7(2)19-4-5-20-8(6-19)16-9-10(12(13,14)15)18(3)17-11(9)20/h7H,4-6H2,1-3H3
InChIKeyKNVLJPMWBLKHHN-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.01
Rot. Bonds1

About 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene

4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (PubChem CID 167173270) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.

Molecular Properties

Compound Name4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
PubChem CID167173270
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
SMILESCC(C)N1CCn2c(nc3c(C(F)(F)F)n(C)nc32)C1
InChIInChI=1S/C12H16F3N5/c1-7(2)19-4-5-20-8(6-19)16-9-10(12(13,14)15)18(3)17-11(9)20/h7H,4-6H2,1-3H3
InChIKeyKNVLJPMWBLKHHN-UHFFFAOYSA-N
XLogP2.01
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-Dimethyl-1,2,4,5,8,10,11,12-octazatricyclo[7.3.0.03,7]dodeca-2,5,7,9,11-pentaene
CID 171344439
1,3,5-Trimethyl-1h-pyrazolo[4,3-e][1,2,4]triazine
CID 129709559
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558205
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2,2,2-trifluoro-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558517
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-2-ethyl-2H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71576307
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-2-(2,2,2-trifluoro-ethyl)-2H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71576441
5-Tert-butyl-7-(3-methylpyrrolidin-1-yl)-2-(3,3,3-trifluoropropyl)triazolo[4,5-d]pyrimidine
CID 145580750
5-Butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
CID 149692745
3-Butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 150736336
5-Tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyl-4,5-dihydrotriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine
CID 164109557
10-Propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
CID 167173274
5-(Trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene
CID 176135099

Frequently Asked Questions

What is the IUPAC name of 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The IUPAC name of 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene (CID 167173270) is 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene.
What is the SMILES notation for 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The canonical SMILES for 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is CC(C)N1CCn2c(nc3c(C(F)(F)F)n(C)nc32)C1.
What is the InChIKey of 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
The InChIKey is KNVLJPMWBLKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5/c1-7(2)19-4-5-20-8(6-19)16-9-10(12(13,14)15)18(3)17-11(9)20/h7H,4-6H2,1-3H3.
What are the key properties of 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene?
4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene has a molecular weight of 287.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-propan-2-yl-5-(trifluoromethyl)-1,3,4,7,10-pentazatricyclo[6.4.0.02,6]dodeca-2,5,7-triene is sourced from PubChem (CID 167173270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).