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

C19H15BrFN5O2 — CID 19495661

IUPAC3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C19H15BrFN5O2/c20-14-5-2-4-13(8-14)16-9-17(28-25-16)18(27)23-19-22-11-26(24-19)10-12-3-1-6-15(21)7-12/h1-8,11,17H,9-10H2,(H,23,24,27)
InChIKeyCUCUFAULVGKIOU-UHFFFAOYSA-N
MW444.26 g/mol
LogP3.36
Rot. Bonds5

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

3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495661) has the molecular formula C19H15BrFN5O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495661
Molecular FormulaC19H15BrFN5O2
Molecular Weight444.26 g/mol
Exact Mass443.04
IUPAC Name3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C19H15BrFN5O2/c20-14-5-2-4-13(8-14)16-9-17(28-25-16)18(27)23-19-22-11-26(24-19)10-12-3-1-6-15(21)7-12/h1-8,11,17H,9-10H2,(H,23,24,27)
InChIKeyCUCUFAULVGKIOU-UHFFFAOYSA-N
XLogP3.36
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
3-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493461
3-(3-bromophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493877
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493466
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089401
3-(3-bromophenyl)-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495766
3-(3-bromophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495642
[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(3-bromophenyl)methyl]piperazin-1-yl]methanone
CID 19495754

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495661) is 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ncn(Cc2cccc(F)c2)n1)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CUCUFAULVGKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5O2/c20-14-5-2-4-13(8-14)16-9-17(28-25-16)18(27)23-19-22-11-26(24-19)10-12-3-1-6-15(21)7-12/h1-8,11,17H,9-10H2,(H,23,24,27).
What are the key properties of 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 444.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).