4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole

C14H15N5O2 — CID 116623428

IUPAC4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCCCn1ncnc1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H15N5O2/c1-2-7-18-14(15-10-16-18)9-17-8-6-11-12(17)4-3-5-13(11)19(20)21/h3-6,8,10H,2,7,9H2,1H3
InChIKeyAIYFAFAJIKEUEZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.60
Rot. Bonds5

About 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole

4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole (PubChem CID 116623428) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole.

Molecular Properties

Compound Name4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
PubChem CID116623428
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
SMILESCCCn1ncnc1Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C14H15N5O2/c1-2-7-18-14(15-10-16-18)9-17-8-6-11-12(17)4-3-5-13(11)19(20)21/h3-6,8,10H,2,7,9H2,1H3
InChIKeyAIYFAFAJIKEUEZ-UHFFFAOYSA-N
XLogP2.60
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.60
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

4-fluoro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole
CID 82795063
4-nitro-1-[(3-propylimidazol-4-yl)methyl]indole
CID 116623371
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-propoxyindole
CID 83166124
4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
CID 115687971
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-one
CID 116618362
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
CID 107017431

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole?
The IUPAC name of 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole (CID 116623428) is 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole.
What is the SMILES notation for 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole?
The canonical SMILES for 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole is CCCn1ncnc1Cn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole?
The InChIKey is AIYFAFAJIKEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-2-7-18-14(15-10-16-18)9-17-8-6-11-12(17)4-3-5-13(11)19(20)21/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole?
4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole has a molecular weight of 285.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]indole is sourced from PubChem (CID 116623428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).