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

C18H18ClFN4O2 — CID 17058848

IUPACN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H18ClFN4O2/c1-2-25-16-8-12(9-21-18-22-11-23-24-18)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11H,2,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyITBIBEUJDCCQFJ-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.19
Rot. Bonds8

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

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17058848) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID17058848
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C18H18ClFN4O2/c1-2-25-16-8-12(9-21-18-22-11-23-24-18)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11H,2,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyITBIBEUJDCCQFJ-UHFFFAOYSA-N
XLogP4.19
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 17058848) is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is CCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ITBIBEUJDCCQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-2-25-16-8-12(9-21-18-22-11-23-24-18)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11H,2,9-10H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 376.82 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17058848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).