4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine

C24H37N5OS — CID 42481149

IUPAC4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
SMILESCOc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C24H37N5OS/c1-19(2)18-28-13-9-20(10-14-28)23-25-26-24(31-16-15-27-11-4-5-12-27)29(23)21-7-6-8-22(17-21)30-3/h6-8,17,19-20H,4-5,9-16,18H2,1-3H3
InChIKeyMVXGZFAOBBUOPP-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.30
Rot. Bonds9

About 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine

4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine (PubChem CID 42481149) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
PubChem CID42481149
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Name4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
SMILESCOc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C24H37N5OS/c1-19(2)18-28-13-9-20(10-14-28)23-25-26-24(31-16-15-27-11-4-5-12-27)29(23)21-7-6-8-22(17-21)30-3/h6-8,17,19-20H,4-5,9-16,18H2,1-3H3
InChIKeyMVXGZFAOBBUOPP-UHFFFAOYSA-N
XLogP4.30
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 42437685
3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 45218671
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142
1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine
CID 26334094
1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 60542225
3-(3-methoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672473
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 46594002
N-[1-(3-methoxyphenyl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103729416
(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42428721
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The IUPAC name of 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine (CID 42481149) is 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine is COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(CC(C)C)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
The InChIKey is MVXGZFAOBBUOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-19(2)18-28-13-9-20(10-14-28)23-25-26-24(31-16-15-27-11-4-5-12-27)29(23)21-7-6-8-22(17-21)30-3/h6-8,17,19-20H,4-5,9-16,18H2,1-3H3.
What are the key properties of 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine?
4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine has a molecular weight of 443.66 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine is sourced from PubChem (CID 42481149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).