9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C17H23N5O3S — CID 120719502

About 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719502) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

• Compound Name: 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
• PubChem CID: 120719502
• Molecular Formula: C17H23N5O3S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.15
• IUPAC Name: 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
• SMILES: Cn1ncnc1COc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1
• InChI: InChI=1S/C17H23N5O3S/c1-21-17(19-12-20-21)11-25-15-4-6-16(7-5-15)26(23,24)22-13-2-3-14(22)10-18-9-8-13/h4-7,12-14,18H,2-3,8-11H2,1H3
• InChIKey: YRPLORXTAQXCIA-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?

The IUPAC name of 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719502) is 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

What is the SMILES notation for 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?

The canonical SMILES for 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cn1ncnc1COc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.

What is the InChIKey of 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?

The InChIKey is YRPLORXTAQXCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-21-17(19-12-20-21)11-25-15-4-6-16(7-5-15)26(23,24)22-13-2-3-14(22)10-18-9-8-13/h4-7,12-14,18H,2-3,8-11H2,1H3.

What are the key properties of 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?

9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 377.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).