3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine

C18H25N5O2 — CID 122138472

IUPAC3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
SMILESCc1nc(C)n(CC2CCCN(Cc3ccc(C)c([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-13-6-7-16(9-18(13)23(24)25)10-21-8-4-5-17(11-21)12-22-15(3)19-14(2)20-22/h6-7,9,17H,4-5,8,10-12H2,1-3H3
InChIKeyJYONWYPRMMQWSQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.02
Rot. Bonds5

About 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine

3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine (PubChem CID 122138472) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
PubChem CID122138472
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
SMILESCc1nc(C)n(CC2CCCN(Cc3ccc(C)c([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-13-6-7-16(9-18(13)23(24)25)10-21-8-4-5-17(11-21)12-22-15(3)19-14(2)20-22/h6-7,9,17H,4-5,8,10-12H2,1-3H3
InChIKeyJYONWYPRMMQWSQ-UHFFFAOYSA-N
XLogP3.02
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.02
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-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline
CID 100759678
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981
2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 95317619
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092
2-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-5-methylimidazo[1,2-a]pyridine
CID 95345632
(3R)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124626750
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
(3R)-1-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124732711
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 95345982

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine?
The IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine (CID 122138472) is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine?
The canonical SMILES for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine is Cc1nc(C)n(CC2CCCN(Cc3ccc(C)c([N+](=O)[O-])c3)C2)n1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine?
The InChIKey is JYONWYPRMMQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-6-7-16(9-18(13)23(24)25)10-21-8-4-5-17(11-21)12-22-15(3)19-14(2)20-22/h6-7,9,17H,4-5,8,10-12H2,1-3H3.
What are the key properties of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine?
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine has a molecular weight of 343.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 122138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).