1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C9H6BrF2N3O2S — CID 102644811

IUPAC1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)F
InChIInChI=1S/C9H6BrF2N3O2S/c10-5-1-4(3-18-5)2-15-7(8(11)12)6(9(16)17)13-14-15/h1,3,8H,2H2,(H,16,17)
InChIKeyUUPNXWSXGAKWSP-UHFFFAOYSA-N
MW338.13 g/mol
LogP2.79
Rot. Bonds4

About 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644811) has the molecular formula C9H6BrF2N3O2S and a molecular weight of 338.13 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644811
Molecular FormulaC9H6BrF2N3O2S
Molecular Weight338.13 g/mol
Exact Mass336.93
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)F
InChIInChI=1S/C9H6BrF2N3O2S/c10-5-1-4(3-18-5)2-15-7(8(11)12)6(9(16)17)13-14-15/h1,3,8H,2H2,(H,16,17)
InChIKeyUUPNXWSXGAKWSP-UHFFFAOYSA-N
XLogP2.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644811) is 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2csc(Br)c2)c1C(F)F.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is UUPNXWSXGAKWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O2S/c10-5-1-4(3-18-5)2-15-7(8(11)12)6(9(16)17)13-14-15/h1,3,8H,2H2,(H,16,17).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 338.13 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).