1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol

C13H18N4O — CID 113492048

IUPAC1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-2-13(18)10-14-8-11-9-15-17(16-11)12-6-4-3-5-7-12/h3-7,9,13-14,18H,2,8,10H2,1H3
InChIKeyQKPQJDHBKJCHLL-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.13
Rot. Bonds6

About 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol

1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol (PubChem CID 113492048) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
PubChem CID113492048
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol
SMILESCCC(O)CNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-2-13(18)10-14-8-11-9-15-17(16-11)12-6-4-3-5-7-12/h3-7,9,13-14,18H,2,8,10H2,1H3
InChIKeyQKPQJDHBKJCHLL-UHFFFAOYSA-N
XLogP1.13
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol?
The IUPAC name of 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol (CID 113492048) is 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol.
What is the SMILES notation for 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol?
The canonical SMILES for 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol is CCC(O)CNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol?
The InChIKey is QKPQJDHBKJCHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-13(18)10-14-8-11-9-15-17(16-11)12-6-4-3-5-7-12/h3-7,9,13-14,18H,2,8,10H2,1H3.
What are the key properties of 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol?
1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol has a molecular weight of 246.31 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyltriazol-4-yl)methylamino]butan-2-ol is sourced from PubChem (CID 113492048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).