5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide

C14H13BrN4O2 — CID 64510108

IUPAC5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ncn[nH]2)oc2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4O2/c1-8-10-5-9(15)3-4-11(10)21-13(8)14(20)19(2)6-12-16-7-17-18-12/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyJEMORWQCXNZIHR-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide

5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 64510108) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID64510108
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ncn[nH]2)oc2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4O2/c1-8-10-5-9(15)3-4-11(10)21-13(8)14(20)19(2)6-12-16-7-17-18-12/h3-5,7H,6H2,1-2H3,(H,16,17,18)
InChIKeyJEMORWQCXNZIHR-UHFFFAOYSA-N
XLogP2.89
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N,3-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 71888966
5-bromo-N-[2-(diethylamino)-2-oxoethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 39947725
5-bromo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-carboxamide
CID 64509906
5-bromo-N-ethyl-3-methyl-N-phenyl-1-benzofuran-2-carboxamide
CID 18190752
N-(1-aminopropan-2-yl)-5-bromo-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 119582014
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511647
4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 146086220
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511275
3-bromo-5-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103827070
2-(4-bromophenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512644
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide (CID 64510108) is 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)Cc2ncn[nH]2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is JEMORWQCXNZIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-8-10-5-9(15)3-4-11(10)21-13(8)14(20)19(2)6-12-16-7-17-18-12/h3-5,7H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide?
5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 64510108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).