1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine

C24H27ClN4OS — CID 26334094

IUPAC1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cccc(-n2c(SC)nnc2C2CCN(C/C(Cl)=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H27ClN4OS/c1-30-22-10-6-9-21(16-22)29-23(26-27-24(29)31-2)19-11-13-28(14-12-19)17-20(25)15-18-7-4-3-5-8-18/h3-10,15-16,19H,11-14,17H2,1-2H3/b20-15-
InChIKeyOAZHRCJEZDCVBL-HKWRFOASSA-N
MW455.03 g/mol
LogP5.46
Rot. Bonds7

About 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine

1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 26334094) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine
PubChem CID26334094
Molecular FormulaC24H27ClN4OS
Molecular Weight455.03 g/mol
Exact Mass454.16
IUPAC Name1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1cccc(-n2c(SC)nnc2C2CCN(C/C(Cl)=C/c3ccccc3)CC2)c1
InChIInChI=1S/C24H27ClN4OS/c1-30-22-10-6-9-21(16-22)29-23(26-27-24(29)31-2)19-11-13-28(14-12-19)17-20(25)15-18-7-4-3-5-8-18/h3-10,15-16,19H,11-14,17H2,1-2H3/b20-15-
InChIKeyOAZHRCJEZDCVBL-HKWRFOASSA-N
XLogP5.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.03
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-methoxyphenyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
CID 42481149
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
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17396066
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
5-[2-(3-methoxyphenoxy)ethyl]-3-[(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95831669
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine (CID 26334094) is 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine is COc1cccc(-n2c(SC)nnc2C2CCN(C/C(Cl)=C/c3ccccc3)CC2)c1.
What is the InChIKey of 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is OAZHRCJEZDCVBL-HKWRFOASSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-30-22-10-6-9-21(16-22)29-23(26-27-24(29)31-2)19-11-13-28(14-12-19)17-20(25)15-18-7-4-3-5-8-18/h3-10,15-16,19H,11-14,17H2,1-2H3/b20-15-.
What are the key properties of 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine?
1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 455.03 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-[4-(3-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 26334094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).