N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

C18H18ClFN4O2 — CID 4727311

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2/c1-2-25-17-8-14(9-23-24-11-21-22-12-24)7-16(19)18(17)26-10-13-3-5-15(20)6-4-13/h3-8,11-12,23H,2,9-10H2,1H3
InChIKeyWDLZEUYKKMEBNJ-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.79
Rot. Bonds8

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 4727311) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID4727311
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine
SMILESCCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2/c1-2-25-17-8-14(9-23-24-11-21-22-12-24)7-16(19)18(17)26-10-13-3-5-15(20)6-4-13/h3-8,11-12,23H,2,9-10H2,1H3
InChIKeyWDLZEUYKKMEBNJ-UHFFFAOYSA-N
XLogP3.79
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine (CID 4727311) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is CCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is WDLZEUYKKMEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-2-25-17-8-14(9-23-24-11-21-22-12-24)7-16(19)18(17)26-10-13-3-5-15(20)6-4-13/h3-8,11-12,23H,2,9-10H2,1H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 376.82 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4727311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).