N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine

C15H12ClFN4O — CID 122191299

IUPACN-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Oc2ccc(Cl)cc2CNc2ncn[nH]2)cc1
InChIInChI=1S/C15H12ClFN4O/c16-11-1-6-14(22-13-4-2-12(17)3-5-13)10(7-11)8-18-15-19-9-20-21-15/h1-7,9H,8H2,(H2,18,19,20,21)
InChIKeyNORWVKJTHRRVFH-UHFFFAOYSA-N
MW318.74 g/mol
LogP4.00
Rot. Bonds5

About N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 122191299) has the molecular formula C15H12ClFN4O and a molecular weight of 318.74 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID122191299
Molecular FormulaC15H12ClFN4O
Molecular Weight318.74 g/mol
Exact Mass318.07
IUPAC NameN-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Oc2ccc(Cl)cc2CNc2ncn[nH]2)cc1
InChIInChI=1S/C15H12ClFN4O/c16-11-1-6-14(22-13-4-2-12(17)3-5-13)10(7-11)8-18-15-19-9-20-21-15/h1-7,9H,8H2,(H2,18,19,20,21)
InChIKeyNORWVKJTHRRVFH-UHFFFAOYSA-N
XLogP4.00
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 122191299) is N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine is Fc1ccc(Oc2ccc(Cl)cc2CNc2ncn[nH]2)cc1.
What is the InChIKey of N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NORWVKJTHRRVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O/c16-11-1-6-14(22-13-4-2-12(17)3-5-13)10(7-11)8-18-15-19-9-20-21-15/h1-7,9H,8H2,(H2,18,19,20,21).
What are the key properties of N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 318.74 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 122191299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).