1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine

C17H21ClN4OS — CID 24579760

IUPAC1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccccc1-n1c(SC/C=C/Cl)nnc1N1CCCCC1
InChIInChI=1S/C17H21ClN4OS/c1-23-15-9-4-3-8-14(15)22-16(21-11-5-2-6-12-21)19-20-17(22)24-13-7-10-18/h3-4,7-10H,2,5-6,11-13H2,1H3/b10-7+
InChIKeyQXNWHJGCZKHHNA-JXMROGBWSA-N
MW364.90 g/mol
LogP4.11
Rot. Bonds6

About 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine

1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 24579760) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID24579760
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccccc1-n1c(SC/C=C/Cl)nnc1N1CCCCC1
InChIInChI=1S/C17H21ClN4OS/c1-23-15-9-4-3-8-14(15)22-16(21-11-5-2-6-12-21)19-20-17(22)24-13-7-10-18/h3-4,7-10H,2,5-6,11-13H2,1H3/b10-7+
InChIKeyQXNWHJGCZKHHNA-JXMROGBWSA-N
XLogP4.11
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 17432088
4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 39967379
3-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60517773
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 42890949
1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 24630130
2-[1-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 55833451
N-(2,3-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27763015
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 27763230
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 75657180
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(2R)-oxolan-2-yl]-1,3,4-oxadiazol-2-yl]acetamide
CID 52910000

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine (CID 24579760) is 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine is COc1ccccc1-n1c(SC/C=C/Cl)nnc1N1CCCCC1.
What is the InChIKey of 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QXNWHJGCZKHHNA-JXMROGBWSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-23-15-9-4-3-8-14(15)22-16(21-11-5-2-6-12-21)19-20-17(22)24-13-7-10-18/h3-4,7-10H,2,5-6,11-13H2,1H3/b10-7+.
What are the key properties of 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine?
1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 364.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-3-chloroprop-2-enyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 24579760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).