N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C20H13ClF3N5O — CID 11618874

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-17-5-4-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-2-1-3-15(10-12)30-14-6-8-25-9-7-14/h1-11H,(H2,26,27,28,29)
InChIKeyRKESGYHAQQNCMY-UHFFFAOYSA-N
MW431.81 g/mol
LogP6.07
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 11618874) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID11618874
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-17-5-4-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-2-1-3-15(10-12)30-14-6-8-25-9-7-14/h1-11H,(H2,26,27,28,29)
InChIKeyRKESGYHAQQNCMY-UHFFFAOYSA-N
XLogP6.07
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 11618874) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is RKESGYHAQQNCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-17-5-4-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-2-1-3-15(10-12)30-14-6-8-25-9-7-14/h1-11H,(H2,26,27,28,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 431.81 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 11618874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).