1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine

C17H24N4OS — CID 95284429

IUPAC1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine
SMILESC[S@@](=O)c1nncn1CN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C17H24N4OS/c1-23(22)17-19-18-13-21(17)14-20-11-9-16(10-12-20)8-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3/t23-/m1/s1
InChIKeyBTQVLIZKHUNQFO-HSZRJFAPSA-N
MW332.47 g/mol
LogP2.32
Rot. Bonds6

About 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine

1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine (PubChem CID 95284429) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine
PubChem CID95284429
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine
SMILESC[S@@](=O)c1nncn1CN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C17H24N4OS/c1-23(22)17-19-18-13-21(17)14-20-11-9-16(10-12-20)8-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3/t23-/m1/s1
InChIKeyBTQVLIZKHUNQFO-HSZRJFAPSA-N
XLogP2.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine?
The IUPAC name of 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine (CID 95284429) is 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine.
What is the SMILES notation for 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine?
The canonical SMILES for 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine is C[S@@](=O)c1nncn1CN1CCC(CCc2ccccc2)CC1.
What is the InChIKey of 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine?
The InChIKey is BTQVLIZKHUNQFO-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-23(22)17-19-18-13-21(17)14-20-11-9-16(10-12-20)8-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3/t23-/m1/s1.
What are the key properties of 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine?
1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine has a molecular weight of 332.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-4-(2-phenylethyl)piperidine is sourced from PubChem (CID 95284429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).