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

C15H22N4O — CID 110028565

IUPAC(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CN[C@H](C)CCO)n2)c1
InChIInChI=1S/C15H22N4O/c1-11-6-12(2)8-15(7-11)19-17-10-14(18-19)9-16-13(3)4-5-20/h6-8,10,13,16,20H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyXAMBYFQZEHKYDD-CYBMUJFWSA-N
MW274.37 g/mol
LogP1.74
Rot. Bonds6

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

(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol (PubChem CID 110028565) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol
PubChem CID110028565
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol
SMILESCc1cc(C)cc(-n2ncc(CN[C@H](C)CCO)n2)c1
InChIInChI=1S/C15H22N4O/c1-11-6-12(2)8-15(7-11)19-17-10-14(18-19)9-16-13(3)4-5-20/h6-8,10,13,16,20H,4-5,9H2,1-3H3/t13-/m1/s1
InChIKeyXAMBYFQZEHKYDD-CYBMUJFWSA-N
XLogP1.74
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol (CID 110028565) is (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol is Cc1cc(C)cc(-n2ncc(CN[C@H](C)CCO)n2)c1.
What is the InChIKey of (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol?
The InChIKey is XAMBYFQZEHKYDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11-6-12(2)8-15(7-11)19-17-10-14(18-19)9-16-13(3)4-5-20/h6-8,10,13,16,20H,4-5,9H2,1-3H3/t13-/m1/s1.
What are the key properties of (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol?
(3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol has a molecular weight of 274.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(3,5-dimethylphenyl)triazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 110028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).