4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole

C18H16N4S — CID 170762910

IUPAC4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(Cc2cscn2)nn1
InChIInChI=1S/C18H16N4S/c1-13-8-15(5-4-14-2-3-14)6-7-17(13)18-10-22(21-20-18)9-16-11-23-12-19-16/h6-8,10-12,14H,2-3,9H2,1H3
InChIKeyFEMSASMECHFGEM-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.52
Rot. Bonds3

About 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole

4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole (PubChem CID 170762910) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
PubChem CID170762910
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cc(C#CC2CC2)ccc1-c1cn(Cc2cscn2)nn1
InChIInChI=1S/C18H16N4S/c1-13-8-15(5-4-14-2-3-14)6-7-17(13)18-10-22(21-20-18)9-16-11-23-12-19-16/h6-8,10-12,14H,2-3,9H2,1H3
InChIKeyFEMSASMECHFGEM-UHFFFAOYSA-N
XLogP3.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
CID 164858280
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
CID 164857047
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
4-(4-but-1-ynyl-2-methylphenyl)-1-methyltriazole
CID 164858559
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
CID 164857089
3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole (CID 170762910) is 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole is Cc1cc(C#CC2CC2)ccc1-c1cn(Cc2cscn2)nn1.
What is the InChIKey of 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is FEMSASMECHFGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-13-8-15(5-4-14-2-3-14)6-7-17(13)18-10-22(21-20-18)9-16-11-23-12-19-16/h6-8,10-12,14H,2-3,9H2,1H3.
What are the key properties of 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole?
4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 320.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 170762910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).