2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide

C8H3Cl2F3N4OS — CID 36579905

IUPAC2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(Cl)sc1Cl
InChIInChI=1S/C8H3Cl2F3N4OS/c9-3-1-2(4(10)19-3)5(18)14-7-15-6(16-17-7)8(11,12)13/h1H,(H2,14,15,16,17,18)
InChIKeyNNHLMJAKJOYQPB-UHFFFAOYSA-N
MW331.11 g/mol
LogP3.44
Rot. Bonds2

About 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide

2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide (PubChem CID 36579905) has the molecular formula C8H3Cl2F3N4OS and a molecular weight of 331.11 g/mol. Its IUPAC name is 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide
PubChem CID36579905
Molecular FormulaC8H3Cl2F3N4OS
Molecular Weight331.11 g/mol
Exact Mass329.94
IUPAC Name2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(Cl)sc1Cl
InChIInChI=1S/C8H3Cl2F3N4OS/c9-3-1-2(4(10)19-3)5(18)14-7-15-6(16-17-7)8(11,12)13/h1H,(H2,14,15,16,17,18)
InChIKeyNNHLMJAKJOYQPB-UHFFFAOYSA-N
XLogP3.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide (CID 36579905) is 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
The InChIKey is NNHLMJAKJOYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3N4OS/c9-3-1-2(4(10)19-3)5(18)14-7-15-6(16-17-7)8(11,12)13/h1H,(H2,14,15,16,17,18).
What are the key properties of 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide?
2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide has a molecular weight of 331.11 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 36579905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).