N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C14H15F3N4OS — CID 46548779

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)12-19-13(21-20-12)18-11(22)10-7-8-5-3-1-2-4-6-9(8)23-10/h7H,1-6H2,(H2,18,19,20,21,22)
InChIKeyJAKFPTRWJWDNDE-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.80
Rot. Bonds2

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 46548779) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID46548779
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C14H15F3N4OS/c15-14(16,17)12-19-13(21-20-12)18-11(22)10-7-8-5-3-1-2-4-6-9(8)23-10/h7H,1-6H2,(H2,18,19,20,21,22)
InChIKeyJAKFPTRWJWDNDE-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.80
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]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 46548779) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is JAKFPTRWJWDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-14(16,17)12-19-13(21-20-12)18-11(22)10-7-8-5-3-1-2-4-6-9(8)23-10/h7H,1-6H2,(H2,18,19,20,21,22).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 344.36 g/mol, XLogP of 3.80, 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]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 46548779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).