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

C19H17FN4O3 — CID 53090229

IUPACN-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc(-c3ccc4c(c3)OCO4)n[nH]2)cc1F
InChIInChI=1S/C19H17FN4O3/c1-11-2-3-13(8-14(11)20)19(25)21-7-6-17-22-18(24-23-17)12-4-5-15-16(9-12)27-10-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyZESGIYBJBUMVQZ-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.62
Rot. Bonds5

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

N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 53090229) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID53090229
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC NameN-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc(-c3ccc4c(c3)OCO4)n[nH]2)cc1F
InChIInChI=1S/C19H17FN4O3/c1-11-2-3-13(8-14(11)20)19(25)21-7-6-17-22-18(24-23-17)12-4-5-15-16(9-12)27-10-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyZESGIYBJBUMVQZ-UHFFFAOYSA-N
XLogP2.62
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide (CID 53090229) is N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nc(-c3ccc4c(c3)OCO4)n[nH]2)cc1F.
What is the InChIKey of N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is ZESGIYBJBUMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-11-2-3-13(8-14(11)20)19(25)21-7-6-17-22-18(24-23-17)12-4-5-15-16(9-12)27-10-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 368.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 53090229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).