1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

C22H29ClN4OS — CID 74497884

IUPAC1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(CC(Cl)=Cc2ccccc2)CC1
InChIInChI=1S/C22H29ClN4OS/c1-26-21(24-25-22(26)29-16-20-8-5-13-28-20)18-9-11-27(12-10-18)15-19(23)14-17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15-16H2,1H3
InChIKeyBISQGTOCBWDVHM-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.55
Rot. Bonds7

About 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine

1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 74497884) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID74497884
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(SCC2CCCO2)nnc1C1CCN(CC(Cl)=Cc2ccccc2)CC1
InChIInChI=1S/C22H29ClN4OS/c1-26-21(24-25-22(26)29-16-20-8-5-13-28-20)18-9-11-27(12-10-18)15-19(23)14-17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15-16H2,1H3
InChIKeyBISQGTOCBWDVHM-UHFFFAOYSA-N
XLogP4.55
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-methyl-6-[[4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 42398370
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
4-[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 45230266
4-[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-1-[(3-chlorophenyl)methyl]piperidine
CID 26329379
(2S)-4-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
CID 9464756
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
1-[5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 78814475
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
CID 74496661
1-benzyl-5-(oxolan-2-ylmethylsulfanyl)tetrazole
CID 47124186
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 110879295
3-[[4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 45218671

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine (CID 74497884) is 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(SCC2CCCO2)nnc1C1CCN(CC(Cl)=Cc2ccccc2)CC1.
What is the InChIKey of 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is BISQGTOCBWDVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-26-21(24-25-22(26)29-16-20-8-5-13-28-20)18-9-11-27(12-10-18)15-19(23)14-17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15-16H2,1H3.
What are the key properties of 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine?
1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 433.02 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-phenylprop-2-enyl)-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 74497884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).