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

C16H17ClN4O2 — CID 168596958

IUPAC3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccc(-n2nc3ccc(NCC(O)CO)cc3n2)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-10-2-4-12(7-14(10)17)21-19-15-5-3-11(6-16(15)20-21)18-8-13(23)9-22/h2-7,13,18,22-23H,8-9H2,1H3
InChIKeyOYFAJMBVBVQDAW-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.15
Rot. Bonds5

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

3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol (PubChem CID 168596958) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
PubChem CID168596958
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
SMILESCc1ccc(-n2nc3ccc(NCC(O)CO)cc3n2)cc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-10-2-4-12(7-14(10)17)21-19-15-5-3-11(6-16(15)20-21)18-8-13(23)9-22/h2-7,13,18,22-23H,8-9H2,1H3
InChIKeyOYFAJMBVBVQDAW-UHFFFAOYSA-N
XLogP2.15
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol
CID 168596736
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]amino]propane-1,2-diol
CID 168595623
2-chloro-N'-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]ethanimidamide
CID 169366690
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
3-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]propane-1,2-diol
CID 168595828
3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
CID 168596712
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
3-(3-methylanilino)propane-1,2-diol
CID 3016394
2-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]isoindole-1,3-dione
CID 168517245
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]propane-1,2-diol
CID 168593844

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol (CID 168596958) is 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol is Cc1ccc(-n2nc3ccc(NCC(O)CO)cc3n2)cc1Cl.
What is the InChIKey of 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
The InChIKey is OYFAJMBVBVQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-10-2-4-12(7-14(10)17)21-19-15-5-3-11(6-16(15)20-21)18-8-13(23)9-22/h2-7,13,18,22-23H,8-9H2,1H3.
What are the key properties of 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol?
3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol has a molecular weight of 332.79 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168596958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).