3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline

C16H23N5 — CID 107912171

IUPAC3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
SMILESCN1CCCCC1CCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C16H23N5/c1-20-9-3-2-7-15(20)8-10-21-12-18-16(19-21)13-5-4-6-14(17)11-13/h4-6,11-12,15H,2-3,7-10,17H2,1H3
InChIKeyUEHJWAWPPGVLPV-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.40
Rot. Bonds4

About 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline

3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 107912171) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
PubChem CID107912171
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
SMILESCN1CCCCC1CCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C16H23N5/c1-20-9-3-2-7-15(20)8-10-21-12-18-16(19-21)13-5-4-6-14(17)11-13/h4-6,11-12,15H,2-3,7-10,17H2,1H3
InChIKeyUEHJWAWPPGVLPV-UHFFFAOYSA-N
XLogP2.40
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 103607029
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 114015315
4-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazol-3-amine
CID 107912156
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
2-(1-methylpiperidin-2-yl)ethyl 2-(3-aminophenyl)acetate
CID 107913384
2-(1-methylpiperidin-2-yl)ethyl 2-(3-aminophenoxy)acetate
CID 107913344
3-amino-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]benzamide;dihydrochloride
CID 119894091
2-[3-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazol-3-yl]phenyl]pyrazine
CID 45224958

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline (CID 107912171) is 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline is CN1CCCCC1CCn1cnc(-c2cccc(N)c2)n1.
What is the InChIKey of 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is UEHJWAWPPGVLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-20-9-3-2-7-15(20)8-10-21-12-18-16(19-21)13-5-4-6-14(17)11-13/h4-6,11-12,15H,2-3,7-10,17H2,1H3.
What are the key properties of 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline?
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 285.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 107912171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).