N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide

C20H21FN4O2 — CID 53090245

IUPACN-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CCNC(=O)c3cc(C)ccc3C)n2)cc1F
InChIInChI=1S/C20H21FN4O2/c1-12-4-5-13(2)15(10-12)20(26)22-9-8-18-23-19(25-24-18)14-6-7-17(27-3)16(21)11-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyXDVPATUHFLDZNO-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.21
Rot. Bonds6

About N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide

N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide (PubChem CID 53090245) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide
PubChem CID53090245
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CCNC(=O)c3cc(C)ccc3C)n2)cc1F
InChIInChI=1S/C20H21FN4O2/c1-12-4-5-13(2)15(10-12)20(26)22-9-8-18-23-19(25-24-18)14-6-7-17(27-3)16(21)11-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyXDVPATUHFLDZNO-UHFFFAOYSA-N
XLogP3.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide?
The IUPAC name of N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide (CID 53090245) is N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide is COc1ccc(-c2n[nH]c(CCNC(=O)c3cc(C)ccc3C)n2)cc1F.
What is the InChIKey of N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide?
The InChIKey is XDVPATUHFLDZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-4-5-13(2)15(10-12)20(26)22-9-8-18-23-19(25-24-18)14-6-7-17(27-3)16(21)11-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide?
N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide has a molecular weight of 368.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 53090245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).