1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

C17H24N4S — CID 112778093

IUPAC1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESCc1ccccc1-n1cnnc1SCCC1CCCCN1C
InChIInChI=1S/C17H24N4S/c1-14-7-3-4-9-16(14)21-13-18-19-17(21)22-12-10-15-8-5-6-11-20(15)2/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3
InChIKeyMFXGVLBYXPDNNW-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.54
Rot. Bonds5

About 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (PubChem CID 112778093) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
PubChem CID112778093
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESCc1ccccc1-n1cnnc1SCCC1CCCCN1C
InChIInChI=1S/C17H24N4S/c1-14-7-3-4-9-16(14)21-13-18-19-17(21)22-12-10-15-8-5-6-11-20(15)2/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3
InChIKeyMFXGVLBYXPDNNW-UHFFFAOYSA-N
XLogP3.54
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The IUPAC name of 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (CID 112778093) is 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is Cc1ccccc1-n1cnnc1SCCC1CCCCN1C.
What is the InChIKey of 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The InChIKey is MFXGVLBYXPDNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-14-7-3-4-9-16(14)21-13-18-19-17(21)22-12-10-15-8-5-6-11-20(15)2/h3-4,7,9,13,15H,5-6,8,10-12H2,1-2H3.
What are the key properties of 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine has a molecular weight of 316.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is sourced from PubChem (CID 112778093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).