N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C12H11F3N4OS — CID 60592207

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)10-17-11(19-18-10)16-9(20)8-5-6-3-1-2-4-7(6)21-8/h5H,1-4H2,(H2,16,17,18,19,20)
InChIKeyQTDJHQWVDHANOO-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.02
Rot. Bonds2

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60592207) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60592207
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H11F3N4OS/c13-12(14,15)10-17-11(19-18-10)16-9(20)8-5-6-3-1-2-4-7(6)21-8/h5H,1-4H2,(H2,16,17,18,19,20)
InChIKeyQTDJHQWVDHANOO-UHFFFAOYSA-N
XLogP3.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60592207) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QTDJHQWVDHANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c13-12(14,15)10-17-11(19-18-10)16-9(20)8-5-6-3-1-2-4-7(6)21-8/h5H,1-4H2,(H2,16,17,18,19,20).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60592207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).