N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide

C18H17FN4O4 — CID 55813414

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(OC)c1OC
InChIInChI=1S/C18H17FN4O4/c1-25-15-7-5-12(16(26-2)17(15)27-3)18(24)22-11-4-6-14(13(19)8-11)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24)
InChIKeyNASXJNJFIRVVIA-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.68
Rot. Bonds6

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide (PubChem CID 55813414) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide
PubChem CID55813414
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(OC)c1OC
InChIInChI=1S/C18H17FN4O4/c1-25-15-7-5-12(16(26-2)17(15)27-3)18(24)22-11-4-6-14(13(19)8-11)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24)
InChIKeyNASXJNJFIRVVIA-UHFFFAOYSA-N
XLogP2.68
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide (CID 55813414) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(OC)c1OC.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide?
The InChIKey is NASXJNJFIRVVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/c1-25-15-7-5-12(16(26-2)17(15)27-3)18(24)22-11-4-6-14(13(19)8-11)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide has a molecular weight of 372.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 55813414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).