4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol

C17H24N4O3S — CID 142575717

IUPAC4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol
SMILESO=S1(=O)CCN(Cc2cnnn2CCCCc2ccc(O)cc2)CC1
InChIInChI=1S/C17H24N4O3S/c22-17-6-4-15(5-7-17)3-1-2-8-21-16(13-18-19-21)14-20-9-11-25(23,24)12-10-20/h4-7,13,22H,1-3,8-12,14H2
InChIKeyAYELGEANOSLGJV-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.24
Rot. Bonds7

About 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol

4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol (PubChem CID 142575717) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol.

Molecular Properties

Compound Name4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol
PubChem CID142575717
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol
SMILESO=S1(=O)CCN(Cc2cnnn2CCCCc2ccc(O)cc2)CC1
InChIInChI=1S/C17H24N4O3S/c22-17-6-4-15(5-7-17)3-1-2-8-21-16(13-18-19-21)14-20-9-11-25(23,24)12-10-20/h4-7,13,22H,1-3,8-12,14H2
InChIKeyAYELGEANOSLGJV-UHFFFAOYSA-N
XLogP1.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol?
The IUPAC name of 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol (CID 142575717) is 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol.
What is the SMILES notation for 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol?
The canonical SMILES for 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol is O=S1(=O)CCN(Cc2cnnn2CCCCc2ccc(O)cc2)CC1.
What is the InChIKey of 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol?
The InChIKey is AYELGEANOSLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c22-17-6-4-15(5-7-17)3-1-2-8-21-16(13-18-19-21)14-20-9-11-25(23,24)12-10-20/h4-7,13,22H,1-3,8-12,14H2.
What are the key properties of 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol?
4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol has a molecular weight of 364.47 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]butyl]phenol is sourced from PubChem (CID 142575717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).