(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone

C20H21F3N8O — CID 155963124

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C20H21F3N8O/c1-10-4-5-14-12(8-10)13-9-29(3)7-6-15(13)30(14)17(32)16-24-11(2)31(28-16)19-25-18(26-27-19)20(21,22)23/h4-5,8,13,15H,6-7,9H2,1-3H3,(H,25,26,27)
InChIKeySZARGCAGLNRNJO-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.47
Rot. Bonds2

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone (PubChem CID 155963124) has the molecular formula C20H21F3N8O and a molecular weight of 446.44 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone
PubChem CID155963124
Molecular FormulaC20H21F3N8O
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C20H21F3N8O/c1-10-4-5-14-12(8-10)13-9-29(3)7-6-15(13)30(14)17(32)16-24-11(2)31(28-16)19-25-18(26-27-19)20(21,22)23/h4-5,8,13,15H,6-7,9H2,1-3H3,(H,25,26,27)
InChIKeySZARGCAGLNRNJO-UHFFFAOYSA-N
XLogP2.47
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone (CID 155963124) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone?
The InChIKey is SZARGCAGLNRNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O/c1-10-4-5-14-12(8-10)13-9-29(3)7-6-15(13)30(14)17(32)16-24-11(2)31(28-16)19-25-18(26-27-19)20(21,22)23/h4-5,8,13,15H,6-7,9H2,1-3H3,(H,25,26,27).
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone has a molecular weight of 446.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 155963124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).