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

C13H9BrN4OS — CID 56786334

IUPAC5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncn[nH]2)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H9BrN4OS/c14-11-6-5-10(20-11)13(19)17-9-3-1-8(2-4-9)12-15-7-16-18-12/h1-7H,(H,17,19)(H,15,16,18)
InChIKeyXTNYKDIISLSIGE-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.55
Rot. Bonds3

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

5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (PubChem CID 56786334) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
PubChem CID56786334
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncn[nH]2)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H9BrN4OS/c14-11-6-5-10(20-11)13(19)17-9-3-1-8(2-4-9)12-15-7-16-18-12/h1-7H,(H,17,19)(H,15,16,18)
InChIKeyXTNYKDIISLSIGE-UHFFFAOYSA-N
XLogP3.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[4-(2-hydroxyethyl)phenyl]thiophene-2-carboxamide
CID 61222679
5-bromo-N-(2-phenylpyrimidin-5-yl)thiophene-2-carboxamide
CID 46439802
5-bromo-N-(4-phenyldiazenylphenyl)thiophene-2-carboxamide
CID 18293102
5-bromo-N-[4-(diethylamino)phenyl]thiophene-2-carboxamide
CID 27229207
3-acetamido-4-fluoro-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56787182
5-(4-bromophenyl)-1H-1,2,4-triazole
CID 46948734
5-bromo-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 63563510
3-(2-methoxyethoxy)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56787185
2-(2-methoxyethylamino)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]acetamide;hydrochloride
CID 119780393
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-2-carboxamide
CID 60793021
5-bromo-N-(5-cyano-2-pyridinyl)thiophene-2-carboxamide
CID 62353535
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (CID 56786334) is 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-c2ncn[nH]2)cc1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is XTNYKDIISLSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4OS/c14-11-6-5-10(20-11)13(19)17-9-3-1-8(2-4-9)12-15-7-16-18-12/h1-7H,(H,17,19)(H,15,16,18).
What are the key properties of 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?
5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 56786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).