N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

C13H15BrN4O2 — CID 82861102

IUPACN-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)Nc2ccc(Br)c(OC)c2)n[nH]1
InChIInChI=1S/C13H15BrN4O2/c1-3-4-11-16-12(18-17-11)13(19)15-8-5-6-9(14)10(7-8)20-2/h5-7H,3-4H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyWJZKOJFDIYLLRL-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.78
Rot. Bonds5

About N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 82861102) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID82861102
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)Nc2ccc(Br)c(OC)c2)n[nH]1
InChIInChI=1S/C13H15BrN4O2/c1-3-4-11-16-12(18-17-11)13(19)15-8-5-6-9(14)10(7-8)20-2/h5-7H,3-4H2,1-2H3,(H,15,19)(H,16,17,18)
InChIKeyWJZKOJFDIYLLRL-UHFFFAOYSA-N
XLogP2.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (CID 82861102) is N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is CCCc1nc(C(=O)Nc2ccc(Br)c(OC)c2)n[nH]1.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is WJZKOJFDIYLLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-3-4-11-16-12(18-17-11)13(19)15-8-5-6-9(14)10(7-8)20-2/h5-7H,3-4H2,1-2H3,(H,15,19)(H,16,17,18).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 339.19 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 82861102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).