N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide

C14H15BrN4O — CID 126838469

IUPACN-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)NC2(c3ccccc3Br)CCC2)n1
InChIInChI=1S/C14H15BrN4O/c1-19-9-16-12(18-19)13(20)17-14(7-4-8-14)10-5-2-3-6-11(10)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyBALVPSZDTAPILL-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.39
Rot. Bonds3

About N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide

N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 126838469) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID126838469
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC NameN-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)NC2(c3ccccc3Br)CCC2)n1
InChIInChI=1S/C14H15BrN4O/c1-19-9-16-12(18-19)13(20)17-14(7-4-8-14)10-5-2-3-6-11(10)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyBALVPSZDTAPILL-UHFFFAOYSA-N
XLogP2.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 126838469) is N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide is Cn1cnc(C(=O)NC2(c3ccccc3Br)CCC2)n1.
What is the InChIKey of N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is BALVPSZDTAPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-19-9-16-12(18-19)13(20)17-14(7-4-8-14)10-5-2-3-6-11(10)15/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20).
What are the key properties of N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide?
N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 335.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)cyclobutyl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 126838469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).