5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

C14H18N4O — CID 137195974

IUPAC5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2c3ccccc3CC2(C)C)[nH]c1=O
InChIInChI=1S/C14H18N4O/c1-14(2)8-10-6-4-5-7-11(10)18(14)9-12-15-13(19)17(3)16-12/h4-7H,8-9H2,1-3H3,(H,15,16,19)
InChIKeyIIPZQKJNKLOVFT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.45
Rot. Bonds2

About 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137195974) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137195974
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2c3ccccc3CC2(C)C)[nH]c1=O
InChIInChI=1S/C14H18N4O/c1-14(2)8-10-6-4-5-7-11(10)18(14)9-12-15-13(19)17(3)16-12/h4-7H,8-9H2,1-3H3,(H,15,16,19)
InChIKeyIIPZQKJNKLOVFT-UHFFFAOYSA-N
XLogP1.45
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-3-(o-tolyl)urea
CID 71793299
2-benzyl-5-[(phenylamino)methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 135658588
2-methyl-5-{[(3-methylphenyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 136160411
3-(5-Tert-butyl-2,3-dihydroindole-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136217194
4-(2-ethylphenyl)-5-[(methylamino)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50976875
1-(2-(indolin-1-yl)-2-oxoethyl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 71793624
3-(4-Methyl-2,3-dihydroindole-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136217177
2-[2-(5-Fluoro-2-methylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43062985
3-(6-Fluoro-2,3-dihydroindole-1-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136217181
N-tert-Butyl-2,3-dihydro-1H-indole-1-carboxamide
CID 13277271
N-hexyl-2,2-dimethyl-3H-indole-1-carboxamide
CID 20245315
1-(2,3-Dihydroindol-1-yl)imidazolidin-2-one
CID 57921550

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137195974) is 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CN2c3ccccc3CC2(C)C)[nH]c1=O.
What is the InChIKey of 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is IIPZQKJNKLOVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-14(2)8-10-6-4-5-7-11(10)18(14)9-12-15-13(19)17(3)16-12/h4-7H,8-9H2,1-3H3,(H,15,16,19).
What are the key properties of 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 258.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137195974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).