4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine

C17H12ClF3N6O — CID 139366007

IUPAC4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCn1nc(-c2cccc(OC(F)(F)F)c2)nc1Nc1ccc2[nH]ncc2c1Cl
InChIInChI=1S/C17H12ClF3N6O/c1-27-16(23-13-6-5-12-11(14(13)18)8-22-25-12)24-15(26-27)9-3-2-4-10(7-9)28-17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,24,26)
InChIKeyZCCSTNQSCPTOMA-UHFFFAOYSA-N
MW408.77 g/mol
LogP4.65
Rot. Bonds4

About 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine

4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine (PubChem CID 139366007) has the molecular formula C17H12ClF3N6O and a molecular weight of 408.77 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
PubChem CID139366007
Molecular FormulaC17H12ClF3N6O
Molecular Weight408.77 g/mol
Exact Mass408.07
IUPAC Name4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine
SMILESCn1nc(-c2cccc(OC(F)(F)F)c2)nc1Nc1ccc2[nH]ncc2c1Cl
InChIInChI=1S/C17H12ClF3N6O/c1-27-16(23-13-6-5-12-11(14(13)18)8-22-25-12)24-15(26-27)9-3-2-4-10(7-9)28-17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,24,26)
InChIKeyZCCSTNQSCPTOMA-UHFFFAOYSA-N
XLogP4.65
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The IUPAC name of 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine (CID 139366007) is 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The canonical SMILES for 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine is Cn1nc(-c2cccc(OC(F)(F)F)c2)nc1Nc1ccc2[nH]ncc2c1Cl.
What is the InChIKey of 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
The InChIKey is ZCCSTNQSCPTOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O/c1-27-16(23-13-6-5-12-11(14(13)18)8-22-25-12)24-15(26-27)9-3-2-4-10(7-9)28-17(19,20)21/h2-8H,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine?
4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine has a molecular weight of 408.77 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 139366007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).