N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide

C20H17FN4OS — CID 90666541

IUPACN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1F
InChIInChI=1S/C20H17FN4OS/c21-18-7-3-1-6-17(18)20(26)22-9-10-25-12-15(23-24-25)11-14-13-27-19-8-4-2-5-16(14)19/h1-8,12-13H,9-11H2,(H,22,26)
InChIKeyKNHZAKCYZHBDAY-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.65
Rot. Bonds6

About N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide

N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 90666541) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide
PubChem CID90666541
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC NameN-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1F
InChIInChI=1S/C20H17FN4OS/c21-18-7-3-1-6-17(18)20(26)22-9-10-25-12-15(23-24-25)11-14-13-27-19-8-4-2-5-16(14)19/h1-8,12-13H,9-11H2,(H,22,26)
InChIKeyKNHZAKCYZHBDAY-UHFFFAOYSA-N
XLogP3.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide (CID 90666541) is N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide is O=C(NCCn1cc(Cc2csc3ccccc23)nn1)c1ccccc1F.
What is the InChIKey of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is KNHZAKCYZHBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-18-7-3-1-6-17(18)20(26)22-9-10-25-12-15(23-24-25)11-14-13-27-19-8-4-2-5-16(14)19/h1-8,12-13H,9-11H2,(H,22,26).
What are the key properties of N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide?
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 380.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 90666541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).