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

C21H24N4O — CID 77085937

IUPAC1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(COc2ccc(CN3CCCC(c4ncn[nH]4)C3)cc2)cc1
InChIInChI=1S/C21H24N4O/c1-2-5-18(6-3-1)15-26-20-10-8-17(9-11-20)13-25-12-4-7-19(14-25)21-22-16-23-24-21/h1-3,5-6,8-11,16,19H,4,7,12-15H2,(H,22,23,24)
InChIKeyZFMPYIRTMIRBFL-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.76
Rot. Bonds6

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

1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 77085937) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID77085937
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(COc2ccc(CN3CCCC(c4ncn[nH]4)C3)cc2)cc1
InChIInChI=1S/C21H24N4O/c1-2-5-18(6-3-1)15-26-20-10-8-17(9-11-20)13-25-12-4-7-19(14-25)21-22-16-23-24-21/h1-3,5-6,8-11,16,19H,4,7,12-15H2,(H,22,23,24)
InChIKeyZFMPYIRTMIRBFL-UHFFFAOYSA-N
XLogP3.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930607
1-[(3-cyclopentyloxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 77086173
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
4-[(3R)-1-[(4-phenylmethoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 100748585
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 99960847
(3S)-1-[(5-phenylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99930268
(3R)-1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99946181
2,2-dimethyl-3-phenylmethoxy-1-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 100738877
3,5-dimethyl-4-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 99957391
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
1,5-dimethyl-2-phenyl-4-[[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrazol-3-one
CID 99934368

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine (CID 77085937) is 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is c1ccc(COc2ccc(CN3CCCC(c4ncn[nH]4)C3)cc2)cc1.
What is the InChIKey of 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is ZFMPYIRTMIRBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-5-18(6-3-1)15-26-20-10-8-17(9-11-20)13-25-12-4-7-19(14-25)21-22-16-23-24-21/h1-3,5-6,8-11,16,19H,4,7,12-15H2,(H,22,23,24).
What are the key properties of 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine?
1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 348.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylmethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 77085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).