1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine

C17H24N4O2S — CID 91905103

IUPAC1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(n3cnnc3C(C)C)CC2)c1
InChIInChI=1S/C17H24N4O2S/c1-13(2)17-19-18-12-21(17)15-7-9-20(10-8-15)24(22,23)16-6-4-5-14(3)11-16/h4-6,11-13,15H,7-10H2,1-3H3
InChIKeyQMBUUNIGDWKFNS-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.74
Rot. Bonds4

About 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine

1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine (PubChem CID 91905103) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
PubChem CID91905103
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine
SMILESCc1cccc(S(=O)(=O)N2CCC(n3cnnc3C(C)C)CC2)c1
InChIInChI=1S/C17H24N4O2S/c1-13(2)17-19-18-12-21(17)15-7-9-20(10-8-15)24(22,23)16-6-4-5-14(3)11-16/h4-6,11-13,15H,7-10H2,1-3H3
InChIKeyQMBUUNIGDWKFNS-UHFFFAOYSA-N
XLogP2.74
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine (CID 91905103) is 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine is Cc1cccc(S(=O)(=O)N2CCC(n3cnnc3C(C)C)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
The InChIKey is QMBUUNIGDWKFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13(2)17-19-18-12-21(17)15-7-9-20(10-8-15)24(22,23)16-6-4-5-14(3)11-16/h4-6,11-13,15H,7-10H2,1-3H3.
What are the key properties of 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine?
1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine has a molecular weight of 348.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfonyl-4-(3-propan-2-yl-1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 91905103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).