5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide

C20H13BrClN5O3 — CID 60514549

IUPAC5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C20H13BrClN5O3/c21-16-9-8-15(30-16)19(29)23-12-5-3-4-11(10-12)18(28)25-20-24-17(26-27-20)13-6-1-2-7-14(13)22/h1-10H,(H,23,29)(H2,24,25,26,27,28)
InChIKeyPBVOMEQYYSYQAT-UHFFFAOYSA-N
MW486.71 g/mol
LogP4.99
Rot. Bonds5

About 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 60514549) has the molecular formula C20H13BrClN5O3 and a molecular weight of 486.71 g/mol. Its IUPAC name is 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID60514549
Molecular FormulaC20H13BrClN5O3
Molecular Weight486.71 g/mol
Exact Mass484.99
IUPAC Name5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C20H13BrClN5O3/c21-16-9-8-15(30-16)19(29)23-12-5-3-4-11(10-12)18(28)25-20-24-17(26-27-20)13-6-1-2-7-14(13)22/h1-10H,(H,23,29)(H2,24,25,26,27,28)
InChIKeyPBVOMEQYYSYQAT-UHFFFAOYSA-N
XLogP4.99
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
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CID 60514504
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26158861
N-[3-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]-5-bromofuran-2-carboxamide
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5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
N-[3-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 47057844
5-bromo-N-[3-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55775222
N-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylbenzamide
CID 9245913
5-bromo-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 55787295
5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
CID 24691295
1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 60514600
5-bromo-N-[3-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide (CID 60514549) is 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide is O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(NC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is PBVOMEQYYSYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN5O3/c21-16-9-8-15(30-16)19(29)23-12-5-3-4-11(10-12)18(28)25-20-24-17(26-27-20)13-6-1-2-7-14(13)22/h1-10H,(H,23,29)(H2,24,25,26,27,28).
What are the key properties of 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 486.71 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 60514549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).