N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C13H13F3N4OS — CID 43051685

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)9-6-7-4-2-1-3-5-8(7)22-9/h6H,1-5H2,(H2,17,18,19,20,21)
InChIKeyAARSTIWPUNWFCP-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.41
Rot. Bonds2

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 43051685) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID43051685
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)9-6-7-4-2-1-3-5-8(7)22-9/h6H,1-5H2,(H2,17,18,19,20,21)
InChIKeyAARSTIWPUNWFCP-UHFFFAOYSA-N
XLogP3.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.41
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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 43051685) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is AARSTIWPUNWFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c14-13(15,16)11-18-12(20-19-11)17-10(21)9-6-7-4-2-1-3-5-8(7)22-9/h6H,1-5H2,(H2,17,18,19,20,21).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 3.41, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 43051685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).