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

C18H23N5O2 — CID 122138396

IUPAC3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine
SMILESCc1c(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-12-14(4-2-6-16(12)23(24)25)10-22-9-3-5-15(11-22)18-19-17(20-21-18)13-7-8-13/h2,4,6,13,15H,3,5,7-11H2,1H3,(H,19,20,21)
InChIKeyIBHJIJOFYMFAMH-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.28
Rot. Bonds5

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

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine (PubChem CID 122138396) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine
PubChem CID122138396
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine
SMILESCc1c(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-12-14(4-2-6-16(12)23(24)25)10-22-9-3-5-15(11-22)18-19-17(20-21-18)13-7-8-13/h2,4,6,13,15H,3,5,7-11H2,1H3,(H,19,20,21)
InChIKeyIBHJIJOFYMFAMH-UHFFFAOYSA-N
XLogP3.28
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
4-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyridine
CID 95110871
4-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-indole
CID 129374249
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95353270
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78946105
3-[[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 75395875
2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172904637

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine?
The IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine (CID 122138396) is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine?
The canonical SMILES for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine is Cc1c(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine?
The InChIKey is IBHJIJOFYMFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-14(4-2-6-16(12)23(24)25)10-22-9-3-5-15(11-22)18-19-17(20-21-18)13-7-8-13/h2,4,6,13,15H,3,5,7-11H2,1H3,(H,19,20,21).
What are the key properties of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine?
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine has a molecular weight of 341.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 122138396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).