N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C20H20BrFN4O — CID 60566161

IUPACN-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H20BrFN4O/c1-13(3-4-15-5-7-16(21)8-6-15)23-20(27)19-24-14(2)26(25-19)18-11-9-17(22)10-12-18/h5-13H,3-4H2,1-2H3,(H,23,27)
InChIKeyRBBAIEABAZKHGB-UHFFFAOYSA-N
MW431.31 g/mol
LogP4.23
Rot. Bonds6

About N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 60566161) has the molecular formula C20H20BrFN4O and a molecular weight of 431.31 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID60566161
Molecular FormulaC20H20BrFN4O
Molecular Weight431.31 g/mol
Exact Mass430.08
IUPAC NameN-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H20BrFN4O/c1-13(3-4-15-5-7-16(21)8-6-15)23-20(27)19-24-14(2)26(25-19)18-11-9-17(22)10-12-18/h5-13H,3-4H2,1-2H3,(H,23,27)
InChIKeyRBBAIEABAZKHGB-UHFFFAOYSA-N
XLogP4.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 60566161) is N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is RBBAIEABAZKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O/c1-13(3-4-15-5-7-16(21)8-6-15)23-20(27)19-24-14(2)26(25-19)18-11-9-17(22)10-12-18/h5-13H,3-4H2,1-2H3,(H,23,27).
What are the key properties of N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 431.31 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)butan-2-yl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 60566161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).