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

C21H16F3N5O — CID 70653352

IUPACN-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O/c1-13-4-7-15(11-18(13)21(22,23)24)26-20-27-19(28-29-20)14-5-8-16(9-6-14)30-17-3-2-10-25-12-17/h2-12H,1H3,(H2,26,27,28,29)
InChIKeyRWQFGZRUNHLAJM-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.73
Rot. Bonds5

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

N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 70653352) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID70653352
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O/c1-13-4-7-15(11-18(13)21(22,23)24)26-20-27-19(28-29-20)14-5-8-16(9-6-14)30-17-3-2-10-25-12-17/h2-12H,1H3,(H2,26,27,28,29)
InChIKeyRWQFGZRUNHLAJM-UHFFFAOYSA-N
XLogP5.73
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 70653352) is N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Cc1ccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is RWQFGZRUNHLAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-13-4-7-15(11-18(13)21(22,23)24)26-20-27-19(28-29-20)14-5-8-16(9-6-14)30-17-3-2-10-25-12-17/h2-12H,1H3,(H2,26,27,28,29).
What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 411.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 70653352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).