N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine

C18H19ClN4O2 — CID 1087687

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2)c1OCc1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2/c1-2-24-17-9-5-7-14(10-22-23-12-20-21-13-23)18(17)25-11-15-6-3-4-8-16(15)19/h3-9,12-13,22H,2,10-11H2,1H3
InChIKeyFWMMJDZZKAOQHV-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.65
Rot. Bonds8

About N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 1087687) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID1087687
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2)c1OCc1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2/c1-2-24-17-9-5-7-14(10-22-23-12-20-21-13-23)18(17)25-11-15-6-3-4-8-16(15)19/h3-9,12-13,22H,2,10-11H2,1H3
InChIKeyFWMMJDZZKAOQHV-UHFFFAOYSA-N
XLogP3.65
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178
[2-(4-Fluoro-benzyloxy)-3-methoxy-benzyl]-[1,2,4]triazol-4-yl-amine
CID 652616
N-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-1-ethyl-1H-tetrazol-5-amine
CID 979876
N~1~-{4-[(2,6-dichlorobenzyl)oxy]-3-methoxybenzyl}-1H-tetrazole-1,5-diamine
CID 1287557
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2212990
1H-1,2,4-triazol-3-yl({2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amin e
CID 1087688
(2-Allyloxy-3-methoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2215585
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
CID 667349
N-{2-[(2,6-dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine
CID 685262
N-[3-(benzyloxy)benzyl]-4H-1,2,4-triazol-4-amine
CID 755964
N-[2-(benzyloxy)-3-ethoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 892189
N-{4-[(2-chloro-6-fluorobenzyl)oxy]-3-methoxybenzyl}-1-ethyl-1H-tetrazol-5-amine
CID 979878

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine (CID 1087687) is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine is CCOc1cccc(CNn2cnnc2)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is FWMMJDZZKAOQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-2-24-17-9-5-7-14(10-22-23-12-20-21-13-23)18(17)25-11-15-6-3-4-8-16(15)19/h3-9,12-13,22H,2,10-11H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine?
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 358.83 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1087687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).