N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide

C14H15F2N5O3 — CID 154780748

IUPACN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)Nc2ncn(CC(=O)N(C)C)n2)c(F)c1
InChIInChI=1S/C14H15F2N5O3/c1-20(2)11(22)6-21-7-17-14(19-21)18-13(23)12-9(15)4-8(24-3)5-10(12)16/h4-5,7H,6H2,1-3H3,(H,18,19,23)
InChIKeyGCEKLAIJYDFQKZ-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.91
Rot. Bonds5

About N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide

N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide (PubChem CID 154780748) has the molecular formula C14H15F2N5O3 and a molecular weight of 339.30 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide
PubChem CID154780748
Molecular FormulaC14H15F2N5O3
Molecular Weight339.30 g/mol
Exact Mass339.11
IUPAC NameN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)Nc2ncn(CC(=O)N(C)C)n2)c(F)c1
InChIInChI=1S/C14H15F2N5O3/c1-20(2)11(22)6-21-7-17-14(19-21)18-13(23)12-9(15)4-8(24-3)5-10(12)16/h4-5,7H,6H2,1-3H3,(H,18,19,23)
InChIKeyGCEKLAIJYDFQKZ-UHFFFAOYSA-N
XLogP0.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide?
The IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide (CID 154780748) is N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide is COc1cc(F)c(C(=O)Nc2ncn(CC(=O)N(C)C)n2)c(F)c1.
What is the InChIKey of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide?
The InChIKey is GCEKLAIJYDFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O3/c1-20(2)11(22)6-21-7-17-14(19-21)18-13(23)12-9(15)4-8(24-3)5-10(12)16/h4-5,7H,6H2,1-3H3,(H,18,19,23).
What are the key properties of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide?
N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide has a molecular weight of 339.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,6-difluoro-4-methoxybenzamide is sourced from PubChem (CID 154780748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).