4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine

C18H23ClN4S — CID 46994273

IUPAC4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESClc1cccc(-c2cn(C3CCN(C4CCSCC4)CC3)nn2)c1
InChIInChI=1S/C18H23ClN4S/c19-15-3-1-2-14(12-15)18-13-23(21-20-18)17-4-8-22(9-5-17)16-6-10-24-11-7-16/h1-3,12-13,16-17H,4-11H2
InChIKeyAAXJWWRLFFXUJV-UHFFFAOYSA-N
MW362.93 g/mol
LogP4.13
Rot. Bonds3

About 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine

4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine (PubChem CID 46994273) has the molecular formula C18H23ClN4S and a molecular weight of 362.93 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine
PubChem CID46994273
Molecular FormulaC18H23ClN4S
Molecular Weight362.93 g/mol
Exact Mass362.13
IUPAC Name4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine
SMILESClc1cccc(-c2cn(C3CCN(C4CCSCC4)CC3)nn2)c1
InChIInChI=1S/C18H23ClN4S/c19-15-3-1-2-14(12-15)18-13-23(21-20-18)17-4-8-22(9-5-17)16-6-10-24-11-7-16/h1-3,12-13,16-17H,4-11H2
InChIKeyAAXJWWRLFFXUJV-UHFFFAOYSA-N
XLogP4.13
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(4-chlorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943578
(3R)-3-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 89943839
1-(4-chlorophenyl)-N-methyl-N-[[1-(1-methylpiperidin-3-yl)triazol-4-yl]methyl]methanamine
CID 127038188
4-(3-Chlorophenyl)-1-methyltriazole
CID 60154826
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-thiomorpholin-4-yl-1,2-thiazolidine 1,1-dioxide
CID 53300552
[1-[(2-Chlorophenyl)methyl]triazol-4-yl]methyl 4-methylpiperazine-1-carbodithioate
CID 72713761
[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl piperidine-1-carbodithioate
CID 72714192
1-[[1-[(2-Chlorophenyl)methyl]aziridin-2-yl]methyl]-4-phenyltriazole
CID 162662070
1-Benzyl-4-(3-chlorophenyl)triazole
CID 44518013
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 53301347
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 53301418
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 156602609

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The IUPAC name of 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine (CID 46994273) is 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The canonical SMILES for 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine is Clc1cccc(-c2cn(C3CCN(C4CCSCC4)CC3)nn2)c1.
What is the InChIKey of 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
The InChIKey is AAXJWWRLFFXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4S/c19-15-3-1-2-14(12-15)18-13-23(21-20-18)17-4-8-22(9-5-17)16-6-10-24-11-7-16/h1-3,12-13,16-17H,4-11H2.
What are the key properties of 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine?
4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine has a molecular weight of 362.93 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)triazol-1-yl]-1-(thian-4-yl)piperidine is sourced from PubChem (CID 46994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).