1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine

C13H17ClN4O — CID 106597433

IUPAC1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ncn(C)n2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-4-15-9(2)11-6-5-10(7-12(11)14)19-13-16-8-18(3)17-13/h5-9,15H,4H2,1-3H3
InChIKeyNFTLJUIFTOXHHU-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine

1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine (PubChem CID 106597433) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine
PubChem CID106597433
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Oc2ncn(C)n2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-4-15-9(2)11-6-5-10(7-12(11)14)19-13-16-8-18(3)17-13/h5-9,15H,4H2,1-3H3
InChIKeyNFTLJUIFTOXHHU-UHFFFAOYSA-N
XLogP2.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]-N-ethylethanamine
CID 116792891
1-[2-chloro-4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64721082
1-[2-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982237
1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 82956082
1-[2-chloro-4-(2-cyclopropylethoxy)phenyl]-N-ethylethanamine
CID 106202259
1-[2-chloro-4-(2-cyclobutylethoxy)phenyl]-N-ethylethanamine
CID 106202367
N-[1-[2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-4-pyridinyl]ethyl]propan-1-amine
CID 106597435
1-(2-chloro-4-phenylphenyl)-N-ethylethanamine
CID 82782215
1-[5-(3-chloro-4-fluorophenoxy)-2-pyridinyl]-N-ethylethanamine
CID 83124110
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]-N-ethylethanamine
CID 82772280
N-[[5-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-3-pyridinyl]methyl]ethanamine
CID 106597984
N-[(2-chloro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 43562040

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine (CID 106597433) is 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(Oc2ncn(C)n2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine?
The InChIKey is NFTLJUIFTOXHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-4-15-9(2)11-6-5-10(7-12(11)14)19-13-16-8-18(3)17-13/h5-9,15H,4H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine?
1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-ethylethanamine is sourced from PubChem (CID 106597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).