2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate

C17H17N5O4S — CID 89137077

IUPAC2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCOS(C)(=O)=O
InChIInChI=1S/C17H17N5O4S/c1-11-8-12(4-5-16(11)25-6-7-26-27(3,23)24)13-9-15-17(14(10-18)19-13)20-21-22(15)2/h4-5,8-9H,6-7H2,1-3H3
InChIKeyTYWJFYBJWYWIEG-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.57
Rot. Bonds6

About 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate

2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate (PubChem CID 89137077) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
PubChem CID89137077
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
SMILESCc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCOS(C)(=O)=O
InChIInChI=1S/C17H17N5O4S/c1-11-8-12(4-5-16(11)25-6-7-26-27(3,23)24)13-9-15-17(14(10-18)19-13)20-21-22(15)2/h4-5,8-9H,6-7H2,1-3H3
InChIKeyTYWJFYBJWYWIEG-UHFFFAOYSA-N
XLogP1.57
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propyl-methylamino]-N,N-dimethylacetamide;hydrochloride
CID 158302674
2-[3-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]propylamino]-N,N-dimethylacetamide
CID 70958546
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958401
N,N-diethylethanamine;methanesulfonyl chloride;1-methyl-6-[3-methyl-4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;1-methyl-6-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 159579788
1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 89137086
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
6-[4-[2-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958424
6-[4-(3-hydroxypropyl)-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958475
1-methyl-6-[3-methyl-4-[3-(methylamino)propyl]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 70958584
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 53329698
2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
CID 53328239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate (CID 89137077) is 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate is Cc1cc(-c2cc3c(nnn3C)c(C#N)n2)ccc1OCCOS(C)(=O)=O.
What is the InChIKey of 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate?
The InChIKey is TYWJFYBJWYWIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-11-8-12(4-5-16(11)25-6-7-26-27(3,23)24)13-9-15-17(14(10-18)19-13)20-21-22(15)2/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate?
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate has a molecular weight of 387.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate is sourced from PubChem (CID 89137077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).