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

C20H13ClF3N5 — CID 57339852

IUPACN-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1Cl
InChIInChI=1S/C20H13ClF3N5/c21-17-11-14(5-6-16(17)20(22,23)24)29-12-26-19(28-29)15-3-1-2-4-18(15)27-13-7-9-25-10-8-13/h1-12H,(H,25,27)
InChIKeyUOOCNDVRUGAXQN-UHFFFAOYSA-N
MW415.81 g/mol
LogP5.75
Rot. Bonds4

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

N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (PubChem CID 57339852) has the molecular formula C20H13ClF3N5 and a molecular weight of 415.81 g/mol. Its IUPAC name is N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
PubChem CID57339852
Molecular FormulaC20H13ClF3N5
Molecular Weight415.81 g/mol
Exact Mass415.08
IUPAC NameN-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESFC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1Cl
InChIInChI=1S/C20H13ClF3N5/c21-17-11-14(5-6-16(17)20(22,23)24)29-12-26-19(28-29)15-3-1-2-4-18(15)27-13-7-9-25-10-8-13/h1-12H,(H,25,27)
InChIKeyUOOCNDVRUGAXQN-UHFFFAOYSA-N
XLogP5.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.81
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
2,4-Disubstituted Pyrimidine 2i
CID 5329422
Pyrazolo[1,5-b]pyridazine deriv. 31
CID 6539373
N~4~-(2-Chlorophenyl)-N~2~-[4-(1h-Tetrazol-5-Yl)phenyl]pyrimidine-2,4-Diamine
CID 56587967
Bisanilinopyrimidine, 12b
CID 70702162
Bisanilinopyrimidine, 12d
CID 70702164
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
N-(3-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4138917
N-(3-chloro-4-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741602
(3) 1H-1,2,4-triazol-3-yl-anilines
CID 57339835
(6) 1H-1,2,4-triazol-3-yl-anilines 4-F3C(C6H4) 4-Pyridine
CID 57339836
(20) 1H-1,2,4-triazol-3-yl-anilines 3-F3C,4-Cl(C6H4) 4-Pyridine
CID 57339851

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (CID 57339852) is N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is FC(F)(F)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1Cl.
What is the InChIKey of N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The InChIKey is UOOCNDVRUGAXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5/c21-17-11-14(5-6-16(17)20(22,23)24)29-12-26-19(28-29)15-3-1-2-4-18(15)27-13-7-9-25-10-8-13/h1-12H,(H,25,27).
What are the key properties of N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine has a molecular weight of 415.81 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 57339852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).