N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide

C18H15BrN4O2 — CID 49183473

IUPACN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Br)c2)n1)c1ccc2c(c1)COC2
InChIInChI=1S/C18H15BrN4O2/c19-16-3-1-2-12(6-16)8-23-11-20-18(22-23)21-17(24)13-4-5-14-9-25-10-15(14)7-13/h1-7,11H,8-10H2,(H,21,22,24)
InChIKeyKALGNAAILODFKI-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.37
Rot. Bonds4

About N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide

N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 49183473) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID49183473
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC NameN-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Br)c2)n1)c1ccc2c(c1)COC2
InChIInChI=1S/C18H15BrN4O2/c19-16-3-1-2-12(6-16)8-23-11-20-18(22-23)21-17(24)13-4-5-14-9-25-10-15(14)7-13/h1-7,11H,8-10H2,(H,21,22,24)
InChIKeyKALGNAAILODFKI-UHFFFAOYSA-N
XLogP3.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929273
2-(3-bromophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanone
CID 63020393
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119760829
2-amino-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylpentanamide;hydrochloride
CID 119760835
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 60622559
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
N-(4-bromo-2-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49156312
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19271844
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
CID 4867026

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide (CID 49183473) is N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide is O=C(Nc1ncn(Cc2cccc(Br)c2)n1)c1ccc2c(c1)COC2.
What is the InChIKey of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is KALGNAAILODFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-16-3-1-2-12(6-16)8-23-11-20-18(22-23)21-17(24)13-4-5-14-9-25-10-15(14)7-13/h1-7,11H,8-10H2,(H,21,22,24).
What are the key properties of N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide?
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 399.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 49183473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).