N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C18H18F2N4O2 — CID 78893948

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1ccc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F
InChIInChI=1S/C18H18F2N4O2/c1-11-22-17(24-23-11)13-4-3-5-14(9-13)21-10-12-6-7-15(25-2)16(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyKUXYNMLTZTYEHL-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.00
Rot. Bonds7

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 78893948) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID78893948
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1ccc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F
InChIInChI=1S/C18H18F2N4O2/c1-11-22-17(24-23-11)13-4-3-5-14(9-13)21-10-12-6-7-15(25-2)16(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3,(H,22,23,24)
InChIKeyKUXYNMLTZTYEHL-UHFFFAOYSA-N
XLogP4.00
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 78893948) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is COc1ccc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc1OC(F)F.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is KUXYNMLTZTYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11-22-17(24-23-11)13-4-3-5-14(9-13)21-10-12-6-7-15(25-2)16(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 360.36 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 78893948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).