(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H16F3N5O — CID 91956763

IUPAC(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc2c1C
InChIInChI=1S/C17H16F3N5O/c1-9-10(2)21-13-4-3-11(7-12(9)13)15(26)24-5-6-25-14(8-24)22-23-16(25)17(18,19)20/h3-4,7,21H,5-6,8H2,1-2H3
InChIKeyNYYFTSZRXGOZCX-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.05
Rot. Bonds1

About (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956763) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956763
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1[nH]c2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc2c1C
InChIInChI=1S/C17H16F3N5O/c1-9-10(2)21-13-4-3-11(7-12(9)13)15(26)24-5-6-25-14(8-24)22-23-16(25)17(18,19)20/h3-4,7,21H,5-6,8H2,1-2H3
InChIKeyNYYFTSZRXGOZCX-UHFFFAOYSA-N
XLogP3.05
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956763) is (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1[nH]c2ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc2c1C.
What is the InChIKey of (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is NYYFTSZRXGOZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-9-10(2)21-13-4-3-11(7-12(9)13)15(26)24-5-6-25-14(8-24)22-23-16(25)17(18,19)20/h3-4,7,21H,5-6,8H2,1-2H3.
What are the key properties of (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 363.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1H-indol-5-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).