4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide

C14H12BrN5O — CID 60933061

IUPAC4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(Br)c[nH]3)c2)n[nH]1
InChIInChI=1S/C14H12BrN5O/c1-8-17-13(20-19-8)9-3-2-4-11(5-9)18-14(21)12-6-10(15)7-16-12/h2-7,16H,1H3,(H,18,21)(H,17,19,20)
InChIKeyBNBLQMVIMDVDDW-UHFFFAOYSA-N
MW346.19 g/mol
LogP3.12
Rot. Bonds3

About 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 60933061) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID60933061
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(Br)c[nH]3)c2)n[nH]1
InChIInChI=1S/C14H12BrN5O/c1-8-17-13(20-19-8)9-3-2-4-11(5-9)18-14(21)12-6-10(15)7-16-12/h2-7,16H,1H3,(H,18,21)(H,17,19,20)
InChIKeyBNBLQMVIMDVDDW-UHFFFAOYSA-N
XLogP3.12
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 64525875
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
5-acetyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-2-carboxamide
CID 131930308
2,4-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 136578426
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(trifluoromethylsulfonyl)benzamide
CID 52668628
3,5-dimethyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 131928767
3-acetamido-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 87011024
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
3-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyridine-4-carboxamide
CID 131913057
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 136578425

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 60933061) is 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide is Cc1nc(-c2cccc(NC(=O)c3cc(Br)c[nH]3)c2)n[nH]1.
What is the InChIKey of 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BNBLQMVIMDVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-8-17-13(20-19-8)9-3-2-4-11(5-9)18-14(21)12-6-10(15)7-16-12/h2-7,16H,1H3,(H,18,21)(H,17,19,20).
What are the key properties of 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 346.19 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60933061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).