1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole

C12H13N5O2 — CID 86789587

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole
SMILESCn1cnnc1CN1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H13N5O2/c1-15-8-13-14-12(15)7-16-5-4-9-2-3-10(17(18)19)6-11(9)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyIDRYXRCHNPKSER-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.29
Rot. Bonds3

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole (PubChem CID 86789587) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole
PubChem CID86789587
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole
SMILESCn1cnnc1CN1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H13N5O2/c1-15-8-13-14-12(15)7-16-5-4-9-2-3-10(17(18)19)6-11(9)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyIDRYXRCHNPKSER-UHFFFAOYSA-N
XLogP1.29
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
2-(6-nitro-2,3-dihydroindol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86789594
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
N-ethenyl-2-(6-nitro-2,3-dihydroindol-1-yl)-N-[(Z)-propylideneamino]ethanamine
CID 156801818
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481
3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 102975282
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159464
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
2-(6-amino-2,3-dihydroindol-1-yl)ethyl-trimethylazanium;methyl sulfate;trimethyl-[2-(6-nitro-2,3-dihydroindol-1-yl)ethyl]azanium;zinc;chloride;hydrochloride
CID 159905075

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole (CID 86789587) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole is Cn1cnnc1CN1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole?
The InChIKey is IDRYXRCHNPKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-15-8-13-14-12(15)7-16-5-4-9-2-3-10(17(18)19)6-11(9)16/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole has a molecular weight of 259.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-nitro-2,3-dihydroindole is sourced from PubChem (CID 86789587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).