4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol

C15H13BrN4O — CID 75432411

IUPAC4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol
SMILESOc1ccc(Br)c(CNc2cccc(-c3ncn[nH]3)c2)c1
InChIInChI=1S/C15H13BrN4O/c16-14-5-4-13(21)7-11(14)8-17-12-3-1-2-10(6-12)15-18-9-19-20-15/h1-7,9,17,21H,8H2,(H,18,19,20)
InChIKeyXMUNHDCJXSQDAQ-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol

4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol (PubChem CID 75432411) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol
PubChem CID75432411
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol
SMILESOc1ccc(Br)c(CNc2cccc(-c3ncn[nH]3)c2)c1
InChIInChI=1S/C15H13BrN4O/c16-14-5-4-13(21)7-11(14)8-17-12-3-1-2-10(6-12)15-18-9-19-20-15/h1-7,9,17,21H,8H2,(H,18,19,20)
InChIKeyXMUNHDCJXSQDAQ-UHFFFAOYSA-N
XLogP3.55
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol (CID 75432411) is 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol is Oc1ccc(Br)c(CNc2cccc(-c3ncn[nH]3)c2)c1.
What is the InChIKey of 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol?
The InChIKey is XMUNHDCJXSQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-14-5-4-13(21)7-11(14)8-17-12-3-1-2-10(6-12)15-18-9-19-20-15/h1-7,9,17,21H,8H2,(H,18,19,20).
What are the key properties of 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol?
4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol has a molecular weight of 345.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 75432411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).