3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate

C17H18N4O3S — CID 162661788

IUPAC3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(-c3ccncc3)nn2)cc1
InChIInChI=1S/C17H18N4O3S/c1-14-4-6-17(7-5-14)25(22,23)24-12-2-3-15-13-21(20-19-15)16-8-10-18-11-9-16/h4-11,13H,2-3,12H2,1H3
InChIKeyYSAXXEJOTFBJLP-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.31
Rot. Bonds7

About 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate

3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate (PubChem CID 162661788) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
PubChem CID162661788
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cn(-c3ccncc3)nn2)cc1
InChIInChI=1S/C17H18N4O3S/c1-14-4-6-17(7-5-14)25(22,23)24-12-2-3-15-13-21(20-19-15)16-8-10-18-11-9-16/h4-11,13H,2-3,12H2,1H3
InChIKeyYSAXXEJOTFBJLP-UHFFFAOYSA-N
XLogP2.31
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398
4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide
CID 121196183
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
3-[4-(4-formyl-3-methylpyrazol-1-yl)phenoxy]propyl 4-methylbenzenesulfonate
CID 139413836
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate (CID 162661788) is 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cn(-c3ccncc3)nn2)cc1.
What is the InChIKey of 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is YSAXXEJOTFBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-14-4-6-17(7-5-14)25(22,23)24-12-2-3-15-13-21(20-19-15)16-8-10-18-11-9-16/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate?
3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 358.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162661788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).