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

C20H13ClF3N5O — CID 11640585

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-17-6-3-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-1-4-14(5-2-12)30-15-7-9-25-10-8-15/h1-11H,(H2,26,27,28,29)
InChIKeyFTVUJPQEGNPWMA-UHFFFAOYSA-N
MW431.81 g/mol
LogP6.07
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 11640585) 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-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID11640585
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)ccc1Cl
InChIInChI=1S/C20H13ClF3N5O/c21-17-6-3-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-1-4-14(5-2-12)30-15-7-9-25-10-8-15/h1-11H,(H2,26,27,28,29)
InChIKeyFTVUJPQEGNPWMA-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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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]urea
CID 56966054
5-chloro-2-(4-methoxyphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyridin-4-amine
CID 57397862
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea
CID 72714551
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676551
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
CID 145992821
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(4-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127045660
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047569
N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146291334
N-(3,5-difluorophenyl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 44405697

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 11640585) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cc(Nc2n[nH]c(-c3ccc(Oc4ccncc4)cc3)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is FTVUJPQEGNPWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-17-6-3-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-1-4-14(5-2-12)30-15-7-9-25-10-8-15/h1-11H,(H2,26,27,28,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-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-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 11640585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).