3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol

C13H17BrN4O — CID 107629688

IUPAC3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCc1c(Br)cccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C13H17BrN4O/c1-10-12(14)4-2-5-13(10)15-8-11-9-18(17-16-11)6-3-7-19/h2,4-5,9,15,19H,3,6-8H2,1H3
InChIKeyZBSXCTAIYAKADH-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 107629688) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID107629688
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
SMILESCc1c(Br)cccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C13H17BrN4O/c1-10-12(14)4-2-5-13(10)15-8-11-9-18(17-16-11)6-3-7-19/h2,4-5,9,15,19H,3,6-8H2,1H3
InChIKeyZBSXCTAIYAKADH-UHFFFAOYSA-N
XLogP2.34
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol (CID 107629688) is 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol is Cc1c(Br)cccc1NCc1cn(CCCO)nn1.
What is the InChIKey of 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is ZBSXCTAIYAKADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-10-12(14)4-2-5-13(10)15-8-11-9-18(17-16-11)6-3-7-19/h2,4-5,9,15,19H,3,6-8H2,1H3.
What are the key properties of 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 325.21 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 107629688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).