1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine

C19H28N4 — CID 72916231

IUPAC1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCc1ccc(Cn2nc(C)nc2CCC2CCCN(C)C2)cc1
InChIInChI=1S/C19H28N4/c1-15-6-8-18(9-7-15)14-23-19(20-16(2)21-23)11-10-17-5-4-12-22(3)13-17/h6-9,17H,4-5,10-14H2,1-3H3
InChIKeyIRDNEGCLANEUPU-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.22
Rot. Bonds5

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

1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 72916231) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID72916231
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCc1ccc(Cn2nc(C)nc2CCC2CCCN(C)C2)cc1
InChIInChI=1S/C19H28N4/c1-15-6-8-18(9-7-15)14-23-19(20-16(2)21-23)11-10-17-5-4-12-22(3)13-17/h6-9,17H,4-5,10-14H2,1-3H3
InChIKeyIRDNEGCLANEUPU-UHFFFAOYSA-N
XLogP3.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-methyl-3-[(4-methylphenyl)methyl]piperidine
CID 153329606
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-amine
CID 62679998
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 62655999
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
1-cyclopentyl-2-[1-[(4-methylphenyl)methyl]piperidin-3-yl]ethanamine
CID 83982714
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
1-amino-N-[2-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]ethyl]cyclobutane-1-carboxamide
CID 95218861

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine (CID 72916231) is 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine is Cc1ccc(Cn2nc(C)nc2CCC2CCCN(C)C2)cc1.
What is the InChIKey of 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is IRDNEGCLANEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-15-6-8-18(9-7-15)14-23-19(20-16(2)21-23)11-10-17-5-4-12-22(3)13-17/h6-9,17H,4-5,10-14H2,1-3H3.
What are the key properties of 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine?
1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 312.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 72916231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).