3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C17H14F3N7 — CID 89105499

IUPAC3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCn1cc2cc(-n3cnc(Nc4cc(N)cc(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C17H14F3N7/c1-26-8-10-4-14(2-3-15(10)24-26)27-9-22-16(25-27)23-13-6-11(17(18,19)20)5-12(21)7-13/h2-9H,21H2,1H3,(H,23,25)
InChIKeySUQJMYAZICKCHP-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.50
Rot. Bonds3

About 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 89105499) has the molecular formula C17H14F3N7 and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID89105499
Molecular FormulaC17H14F3N7
Molecular Weight373.34 g/mol
Exact Mass373.13
IUPAC Name3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCn1cc2cc(-n3cnc(Nc4cc(N)cc(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C17H14F3N7/c1-26-8-10-4-14(2-3-15(10)24-26)27-9-22-16(25-27)23-13-6-11(17(18,19)20)5-12(21)7-13/h2-9H,21H2,1H3,(H,23,25)
InChIKeySUQJMYAZICKCHP-UHFFFAOYSA-N
XLogP3.50
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 89105499) is 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine is Cn1cc2cc(-n3cnc(Nc4cc(N)cc(C(F)(F)F)c4)n3)ccc2n1.
What is the InChIKey of 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is SUQJMYAZICKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7/c1-26-8-10-4-14(2-3-15(10)24-26)27-9-22-16(25-27)23-13-6-11(17(18,19)20)5-12(21)7-13/h2-9H,21H2,1H3,(H,23,25).
What are the key properties of 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 373.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(2-methylindazol-5-yl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 89105499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).