N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C21H18FN5O — CID 53476186

IUPACN-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1c(F)ccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1C
InChIInChI=1S/C21H18FN5O/c1-13-14(2)19(8-7-18(13)22)24-21-25-20(26-27-21)15-3-5-16(6-4-15)28-17-9-11-23-12-10-17/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyKZPYIBIKDMXDNG-UHFFFAOYSA-N
MW375.41 g/mol
LogP5.16
Rot. Bonds5

About N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 53476186) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID53476186
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC NameN-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1c(F)ccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1C
InChIInChI=1S/C21H18FN5O/c1-13-14(2)19(8-7-18(13)22)24-21-25-20(26-27-21)15-3-5-16(6-4-15)28-17-9-11-23-12-10-17/h3-12H,1-2H3,(H2,24,25,26,27)
InChIKeyKZPYIBIKDMXDNG-UHFFFAOYSA-N
XLogP5.16
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 53476186) is N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Cc1c(F)ccc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)c1C.
What is the InChIKey of N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is KZPYIBIKDMXDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-13-14(2)19(8-7-18(13)22)24-21-25-20(26-27-21)15-3-5-16(6-4-15)28-17-9-11-23-12-10-17/h3-12H,1-2H3,(H2,24,25,26,27).
What are the key properties of N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 375.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).