3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol

C17H20N4O2 — CID 168596736

IUPAC3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-13(6-4-11)21-19-16-7-12(2)15(8-17(16)20-21)18-9-14(23)10-22/h3-8,14,18,22-23H,9-10H2,1-2H3
InChIKeyWMULGGJGSODISY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.80
Rot. Bonds5

About 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol

3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol (PubChem CID 168596736) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
PubChem CID168596736
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1
InChIInChI=1S/C17H20N4O2/c1-11-3-5-13(6-4-11)21-19-16-7-12(2)15(8-17(16)20-21)18-9-14(23)10-22/h3-8,14,18,22-23H,9-10H2,1-2H3
InChIKeyWMULGGJGSODISY-UHFFFAOYSA-N
XLogP1.80
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595623
1-chloro-3-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]amino]propan-2-ol
CID 168639242
3-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595625
3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596958
2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607964
3-[[2-(4-methylphenyl)quinolin-4-yl]amino]propane-1,2-diol
CID 18433090
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
N-[2-(2,3-dihydroxypropylamino)-4-methylphenyl]acetamide
CID 168593503
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
2-chloro-6-(2,3-dihydroxypropylamino)-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 168593929

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol (CID 168596736) is 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol is Cc1ccc(-n2nc3cc(C)c(NCC(O)CO)cc3n2)cc1.
What is the InChIKey of 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The InChIKey is WMULGGJGSODISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-3-5-13(6-4-11)21-19-16-7-12(2)15(8-17(16)20-21)18-9-14(23)10-22/h3-8,14,18,22-23H,9-10H2,1-2H3.
What are the key properties of 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol has a molecular weight of 312.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168596736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).