3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate

C19H23N3O4S — CID 164858406

IUPAC3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
SMILESCc1cc(C#CCOS(C)(=O)=O)ccc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C19H23N3O4S/c1-15-12-16(6-5-11-26-27(2,23)24)8-9-18(15)19-14-22(21-20-19)13-17-7-3-4-10-25-17/h8-9,12,14,17H,3-4,7,10-11,13H2,1-2H3
InChIKeyMGZARIPMWAIVES-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.15
Rot. Bonds5

About 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate

3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate (PubChem CID 164858406) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
PubChem CID164858406
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
SMILESCc1cc(C#CCOS(C)(=O)=O)ccc1-c1cn(CC2CCCCO2)nn1
InChIInChI=1S/C19H23N3O4S/c1-15-12-16(6-5-11-26-27(2,23)24)8-9-18(15)19-14-22(21-20-19)13-17-7-3-4-10-25-17/h8-9,12,14,17H,3-4,7,10-11,13H2,1-2H3
InChIKeyMGZARIPMWAIVES-UHFFFAOYSA-N
XLogP2.15
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate?
The IUPAC name of 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate (CID 164858406) is 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate is Cc1cc(C#CCOS(C)(=O)=O)ccc1-c1cn(CC2CCCCO2)nn1.
What is the InChIKey of 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate?
The InChIKey is MGZARIPMWAIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-15-12-16(6-5-11-26-27(2,23)24)8-9-18(15)19-14-22(21-20-19)13-17-7-3-4-10-25-17/h8-9,12,14,17H,3-4,7,10-11,13H2,1-2H3.
What are the key properties of 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate?
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate has a molecular weight of 389.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate is sourced from PubChem (CID 164858406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).