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

C9H7F3N4OS — CID 2097045

IUPAC3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4OS/c1-4-2-3-18-5(4)6(17)13-8-14-7(15-16-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,17)
InChIKeyNXTQGQURDPDRAY-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.45
Rot. Bonds2

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

3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 2097045) has the molecular formula C9H7F3N4OS and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID2097045
Molecular FormulaC9H7F3N4OS
Molecular Weight276.24 g/mol
Exact Mass276.03
IUPAC Name3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N4OS/c1-4-2-3-18-5(4)6(17)13-8-14-7(15-16-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,17)
InChIKeyNXTQGQURDPDRAY-UHFFFAOYSA-N
XLogP2.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 2097045) is 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is NXTQGQURDPDRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4OS/c1-4-2-3-18-5(4)6(17)13-8-14-7(15-16-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,17).
What are the key properties of 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 276.24 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2097045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).