N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

C18H17Cl3N4O2 — CID 66542563

IUPACN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl3N4O2/c1-2-26-16-5-12(8-22-18-23-10-24-25-18)15(21)7-17(16)27-9-11-3-4-13(19)6-14(11)20/h3-7,10H,2,8-9H2,1H3,(H2,22,23,24,25)
InChIKeyNXXSJELJSCZAKY-UHFFFAOYSA-N
MW427.72 g/mol
LogP5.35
Rot. Bonds8

About N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 66542563) has the molecular formula C18H17Cl3N4O2 and a molecular weight of 427.72 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID66542563
Molecular FormulaC18H17Cl3N4O2
Molecular Weight427.72 g/mol
Exact Mass426.04
IUPAC NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl3N4O2/c1-2-26-16-5-12(8-22-18-23-10-24-25-18)15(21)7-17(16)27-9-11-3-4-13(19)6-14(11)20/h3-7,10H,2,8-9H2,1H3,(H2,22,23,24,25)
InChIKeyNXXSJELJSCZAKY-UHFFFAOYSA-N
XLogP5.35
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66531220
N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 851510
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66542664
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
CID 66537534

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 66542563) is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is CCOc1cc(CNc2ncn[nH]2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NXXSJELJSCZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N4O2/c1-2-26-16-5-12(8-22-18-23-10-24-25-18)15(21)7-17(16)27-9-11-3-4-13(19)6-14(11)20/h3-7,10H,2,8-9H2,1H3,(H2,22,23,24,25).
What are the key properties of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 427.72 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 66542563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).