4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole

C22H18F3N5 — CID 162599436

IUPAC4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole
SMILESCC12CC(c3nn[nH]n3)=CC=C1N(Cc1ccc(C(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C22H18F3N5/c1-21-12-15(20-26-28-29-27-20)8-11-19(21)30(18-5-3-2-4-17(18)21)13-14-6-9-16(10-7-14)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,27,28,29)
InChIKeyPDWYEKCDAOJRFE-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.87
Rot. Bonds3

About 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole

4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole (PubChem CID 162599436) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole.

Molecular Properties

Compound Name4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole
PubChem CID162599436
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole
SMILESCC12CC(c3nn[nH]n3)=CC=C1N(Cc1ccc(C(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C22H18F3N5/c1-21-12-15(20-26-28-29-27-20)8-11-19(21)30(18-5-3-2-4-17(18)21)13-14-6-9-16(10-7-14)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,27,28,29)
InChIKeyPDWYEKCDAOJRFE-UHFFFAOYSA-N
XLogP4.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole?
The IUPAC name of 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole (CID 162599436) is 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole.
What is the SMILES notation for 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole?
The canonical SMILES for 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole is CC12CC(c3nn[nH]n3)=CC=C1N(Cc1ccc(C(F)(F)F)cc1)c1ccccc12.
What is the InChIKey of 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole?
The InChIKey is PDWYEKCDAOJRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c1-21-12-15(20-26-28-29-27-20)8-11-19(21)30(18-5-3-2-4-17(18)21)13-14-6-9-16(10-7-14)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,27,28,29).
What are the key properties of 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole?
4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole has a molecular weight of 409.42 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-3-(2H-tetrazol-5-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-4H-carbazole is sourced from PubChem (CID 162599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).