2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine

C17H18N4O2S — CID 122157849

IUPAC2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2ccccn2)nnc1S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-21-16(15-11-5-6-12-18-15)19-20-17(21)24(22,23)13-7-10-14-8-3-2-4-9-14/h2-6,8-9,11-12H,7,10,13H2,1H3
InChIKeyDNXPYJIGHYUDSH-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.28
Rot. Bonds6

About 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine

2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 122157849) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID122157849
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(-c2ccccn2)nnc1S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C17H18N4O2S/c1-21-16(15-11-5-6-12-18-15)19-20-17(21)24(22,23)13-7-10-14-8-3-2-4-9-14/h2-6,8-9,11-12H,7,10,13H2,1H3
InChIKeyDNXPYJIGHYUDSH-UHFFFAOYSA-N
XLogP2.28
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine (CID 122157849) is 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine is Cn1c(-c2ccccn2)nnc1S(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DNXPYJIGHYUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-21-16(15-11-5-6-12-18-15)19-20-17(21)24(22,23)13-7-10-14-8-3-2-4-9-14/h2-6,8-9,11-12H,7,10,13H2,1H3.
What are the key properties of 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine?
2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 342.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-(3-phenylpropylsulfonyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 122157849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).