1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole

C13H13F3N4 — CID 75506310

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole
SMILESCn1cnnc1CN1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C13H13F3N4/c1-19-8-17-18-12(19)7-20-6-5-9-10(13(14,15)16)3-2-4-11(9)20/h2-4,8H,5-7H2,1H3
InChIKeyXIRCSDKOZIPELH-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.40
Rot. Bonds2

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole (PubChem CID 75506310) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole
PubChem CID75506310
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole
SMILESCn1cnnc1CN1CCc2c1cccc2C(F)(F)F
InChIInChI=1S/C13H13F3N4/c1-19-8-17-18-12(19)7-20-6-5-9-10(13(14,15)16)3-2-4-11(9)20/h2-4,8H,5-7H2,1H3
InChIKeyXIRCSDKOZIPELH-UHFFFAOYSA-N
XLogP2.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole (CID 75506310) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole is Cn1cnnc1CN1CCc2c1cccc2C(F)(F)F.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole?
The InChIKey is XIRCSDKOZIPELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c1-19-8-17-18-12(19)7-20-6-5-9-10(13(14,15)16)3-2-4-11(9)20/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole has a molecular weight of 282.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)-2,3-dihydroindole is sourced from PubChem (CID 75506310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).