N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide

C12H12F2N4O2 — CID 138008897

IUPACN-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)Nc2nnn(C)c2C)c(F)c1
InChIInChI=1S/C12H12F2N4O2/c1-6-11(16-17-18(6)2)15-12(19)10-8(13)4-7(20-3)5-9(10)14/h4-5H,1-3H3,(H,15,19)
InChIKeyPMDSLSPHNVKLED-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.66
Rot. Bonds3

About N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide

N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide (PubChem CID 138008897) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide
PubChem CID138008897
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC NameN-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide
SMILESCOc1cc(F)c(C(=O)Nc2nnn(C)c2C)c(F)c1
InChIInChI=1S/C12H12F2N4O2/c1-6-11(16-17-18(6)2)15-12(19)10-8(13)4-7(20-3)5-9(10)14/h4-5H,1-3H3,(H,15,19)
InChIKeyPMDSLSPHNVKLED-UHFFFAOYSA-N
XLogP1.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide?
The IUPAC name of N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide (CID 138008897) is N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide.
What is the SMILES notation for N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide?
The canonical SMILES for N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide is COc1cc(F)c(C(=O)Nc2nnn(C)c2C)c(F)c1.
What is the InChIKey of N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide?
The InChIKey is PMDSLSPHNVKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-6-11(16-17-18(6)2)15-12(19)10-8(13)4-7(20-3)5-9(10)14/h4-5H,1-3H3,(H,15,19).
What are the key properties of N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide?
N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide has a molecular weight of 282.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyltriazol-4-yl)-2,6-difluoro-4-methoxybenzamide is sourced from PubChem (CID 138008897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).