N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C17H16N4O2 — CID 78893982

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3cccc4c3OCO4)c2)n[nH]1
InChIInChI=1S/C17H16N4O2/c1-11-19-17(21-20-11)12-4-2-6-14(8-12)18-9-13-5-3-7-15-16(13)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,20,21)
InChIKeyYGJJQUNIKUTUAU-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.12
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 78893982) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID78893982
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3cccc4c3OCO4)c2)n[nH]1
InChIInChI=1S/C17H16N4O2/c1-11-19-17(21-20-11)12-4-2-6-14(8-12)18-9-13-5-3-7-15-16(13)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,20,21)
InChIKeyYGJJQUNIKUTUAU-UHFFFAOYSA-N
XLogP3.12
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 71908293
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 57582007
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 57582094
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]aniline
CID 57582207
N-methyl-N-[2-[3-[3-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]-1,3-benzodioxol-5-amine
CID 68947298
6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine
CID 134485927
(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
CID 143479679
(Z)-3-[5-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-3-yl]-N'-(3,5-difluorophenyl)prop-2-enimidamide
CID 163606500
4-fluoro-N-[[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840042
(E)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 56401670
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56518955
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893948

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 78893982) is N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NCc3cccc4c3OCO4)c2)n[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is YGJJQUNIKUTUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-19-17(21-20-11)12-4-2-6-14(8-12)18-9-13-5-3-7-15-16(13)23-10-22-15/h2-8,18H,9-10H2,1H3,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 308.34 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 78893982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).