N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

C18H12ClFN4O2 — CID 8892073

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)oc2ccc(F)cc12
InChIInChI=1S/C18H12ClFN4O2/c1-10-13-7-12(20)3-5-16(13)26-17(10)18(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h2-9H,1H3,(H,23,25)
InChIKeyMRXVFEARFPAEIR-UHFFFAOYSA-N
MW370.77 g/mol
LogP4.37
Rot. Bonds3

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 8892073) has the molecular formula C18H12ClFN4O2 and a molecular weight of 370.77 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID8892073
Molecular FormulaC18H12ClFN4O2
Molecular Weight370.77 g/mol
Exact Mass370.06
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)oc2ccc(F)cc12
InChIInChI=1S/C18H12ClFN4O2/c1-10-13-7-12(20)3-5-16(13)26-17(10)18(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h2-9H,1H3,(H,23,25)
InChIKeyMRXVFEARFPAEIR-UHFFFAOYSA-N
XLogP4.37
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 8892073) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)oc2ccc(F)cc12.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is MRXVFEARFPAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2/c1-10-13-7-12(20)3-5-16(13)26-17(10)18(25)23-14-6-11(19)2-4-15(14)24-9-21-8-22-24/h2-9H,1H3,(H,23,25).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 370.77 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8892073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).