1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine

C15H19N5O2 — CID 133412676

IUPAC1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C15H19N5O2/c1-12-3-2-4-14(20(21)22)15(12)18-8-5-13(6-9-18)11-19-10-7-16-17-19/h2-4,7,10,13H,5-6,8-9,11H2,1H3
InChIKeySMJWBKPGMLVVHZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.41
Rot. Bonds4

About 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine

1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine (PubChem CID 133412676) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine
PubChem CID133412676
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C15H19N5O2/c1-12-3-2-4-14(20(21)22)15(12)18-8-5-13(6-9-18)11-19-10-7-16-17-19/h2-4,7,10,13H,5-6,8-9,11H2,1H3
InChIKeySMJWBKPGMLVVHZ-UHFFFAOYSA-N
XLogP2.41
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.41
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

2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)pyrrolidine
CID 133357599
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
3-methylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridazine
CID 133412698
5-bromo-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyridine
CID 71967664
1-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]ethanamine
CID 115553962

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine (CID 133412676) is 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine is Cc1cccc([N+](=O)[O-])c1N1CCC(Cn2ccnn2)CC1.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine?
The InChIKey is SMJWBKPGMLVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-12-3-2-4-14(20(21)22)15(12)18-8-5-13(6-9-18)11-19-10-7-16-17-19/h2-4,7,10,13H,5-6,8-9,11H2,1H3.
What are the key properties of 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine?
1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine has a molecular weight of 301.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)-4-(triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 133412676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).