[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C20H17BrN6O2 — CID 57404658

IUPAC[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Br)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C20H17BrN6O2/c21-14-3-6-17-16(11-14)19(24-22-17)18-12-27(25-23-18)15-4-1-13(2-5-15)20(28)26-7-9-29-10-8-26/h1-6,11-12H,7-10H2,(H,22,24)
InChIKeyUMKSBTFGSOINQT-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.05
Rot. Bonds3

About [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 57404658) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID57404658
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC Name[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Br)cc34)nn2)cc1)N1CCOCC1
InChIInChI=1S/C20H17BrN6O2/c21-14-3-6-17-16(11-14)19(24-22-17)18-12-27(25-23-18)15-4-1-13(2-5-15)20(28)26-7-9-29-10-8-26/h1-6,11-12H,7-10H2,(H,22,24)
InChIKeyUMKSBTFGSOINQT-UHFFFAOYSA-N
XLogP3.05
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 57404658) is [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-n2cc(-c3n[nH]c4ccc(Br)cc34)nn2)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is UMKSBTFGSOINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c21-14-3-6-17-16(11-14)19(24-22-17)18-12-27(25-23-18)15-4-1-13(2-5-15)20(28)26-7-9-29-10-8-26/h1-6,11-12H,7-10H2,(H,22,24).
What are the key properties of [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 453.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-bromo-1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 57404658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).