4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide

C9H9BrN4OS — CID 1246281

IUPAC4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nn2cnnc2)cc1Br
InChIInChI=1S/C9H9BrN4OS/c1-2-7-6(10)3-8(16-7)9(15)13-14-4-11-12-5-14/h3-5H,2H2,1H3,(H,13,15)
InChIKeyZLDHQJGGEODTHB-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.05
Rot. Bonds3

About 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide

4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide (PubChem CID 1246281) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide
PubChem CID1246281
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nn2cnnc2)cc1Br
InChIInChI=1S/C9H9BrN4OS/c1-2-7-6(10)3-8(16-7)9(15)13-14-4-11-12-5-14/h3-5H,2H2,1H3,(H,13,15)
InChIKeyZLDHQJGGEODTHB-UHFFFAOYSA-N
XLogP2.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide
CID 845132
N-(1,2,4-triazol-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245136
N-(4H-1,2,4-Triazol-4-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide
CID 1247433
5-methyl-N-4H-1,2,4-triazol-4-yl-3-thiophenecarboxamide
CID 1244080
N-(4H-1,2,4-triazol-4-yl)thiophene-2-carboxamide
CID 573754
N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide;hydrobromide
CID 2797471
5-methyl-N-(4H-1,2,4-triazol-4-yl)thiophene-2-carboxamide
CID 2971281
4-methyl-5-phenyl-N-4H-1,2,4-triazol-4-yl-2-thiophenecarboxamide
CID 2971392
4,5-dibromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
CID 19205209
5-bromo-N-(1H-1,2,4-triazol-5-yl)thiophene-2-carboxamide
CID 35523657
5-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 55214078
5-(1,2,4-Triazol-1-ylmethyl)thiophene-2-carbohydrazide
CID 63572235

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide (CID 1246281) is 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide is CCc1sc(C(=O)Nn2cnnc2)cc1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide?
The InChIKey is ZLDHQJGGEODTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-2-7-6(10)3-8(16-7)9(15)13-14-4-11-12-5-14/h3-5H,2H2,1H3,(H,13,15).
What are the key properties of 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide?
4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide has a molecular weight of 301.17 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-(1,2,4-triazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 1246281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).