2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol

C14H20N4O — CID 110028536

IUPAC2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CNC(C)CO)n2)c1
InChIInChI=1S/C14H20N4O/c1-10-4-11(2)6-14(5-10)18-16-8-13(17-18)7-15-12(3)9-19/h4-6,8,12,15,19H,7,9H2,1-3H3
InChIKeyACGLABRKBBHTSN-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.35
Rot. Bonds5

About 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol

2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol (PubChem CID 110028536) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol
PubChem CID110028536
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CNC(C)CO)n2)c1
InChIInChI=1S/C14H20N4O/c1-10-4-11(2)6-14(5-10)18-16-8-13(17-18)7-15-12(3)9-19/h4-6,8,12,15,19H,7,9H2,1-3H3
InChIKeyACGLABRKBBHTSN-UHFFFAOYSA-N
XLogP1.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol?
The IUPAC name of 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol (CID 110028536) is 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol.
What is the SMILES notation for 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol?
The canonical SMILES for 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol is Cc1cc(C)cc(-n2ncc(CNC(C)CO)n2)c1.
What is the InChIKey of 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol?
The InChIKey is ACGLABRKBBHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10-4-11(2)6-14(5-10)18-16-8-13(17-18)7-15-12(3)9-19/h4-6,8,12,15,19H,7,9H2,1-3H3.
What are the key properties of 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol?
2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol has a molecular weight of 260.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]propan-1-ol is sourced from PubChem (CID 110028536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).