N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine

C16H15F3N6O2 — CID 56655655

IUPACN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)11-3-4-12-13(5-7-21-14(12)9-11)20-6-1-2-8-24-10-22-15(23-24)25(26)27/h3-5,7,9-10H,1-2,6,8H2,(H,20,21)
InChIKeyYSHGUYZQIDZXIA-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.65
Rot. Bonds7

About N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 56655655) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID56655655
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC NameN-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C16H15F3N6O2/c17-16(18,19)11-3-4-12-13(5-7-21-14(12)9-11)20-6-1-2-8-24-10-22-15(23-24)25(26)27/h3-5,7,9-10H,1-2,6,8H2,(H,20,21)
InChIKeyYSHGUYZQIDZXIA-UHFFFAOYSA-N
XLogP3.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine (CID 56655655) is N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine is O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is YSHGUYZQIDZXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c17-16(18,19)11-3-4-12-13(5-7-21-14(12)9-11)20-6-1-2-8-24-10-22-15(23-24)25(26)27/h3-5,7,9-10H,1-2,6,8H2,(H,20,21).
What are the key properties of N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 380.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 56655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).