3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

C18H18BrN5O3 — CID 55729923

IUPAC3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCCOc1c(Br)cc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C18H18BrN5O3/c1-3-8-27-15-12(19)9-11(10-14(15)26-2)17(25)22-18-21-16(23-24-18)13-6-4-5-7-20-13/h4-7,9-10H,3,8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBCEWKKHEWBGWQU-UHFFFAOYSA-N
MW432.28 g/mol
LogP3.68
Rot. Bonds7

About 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide

3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 55729923) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID55729923
Molecular FormulaC18H18BrN5O3
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Name3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCCOc1c(Br)cc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)cc1OC
InChIInChI=1S/C18H18BrN5O3/c1-3-8-27-15-12(19)9-11(10-14(15)26-2)17(25)22-18-21-16(23-24-18)13-6-4-5-7-20-13/h4-7,9-10H,3,8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyBCEWKKHEWBGWQU-UHFFFAOYSA-N
XLogP3.68
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide (CID 55729923) is 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is CCCOc1c(Br)cc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is BCEWKKHEWBGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-3-8-27-15-12(19)9-11(10-14(15)26-2)17(25)22-18-21-16(23-24-18)13-6-4-5-7-20-13/h4-7,9-10H,3,8H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide?
3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 432.28 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 55729923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).