6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one

C17H12ClF3N6O2 — CID 85470109

IUPAC6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc4c(c3)NC(=O)CO4)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C17H12ClF3N6O2/c18-10-5-8(23-16-25-15(22)26-27-16)4-9(17(19,20)21)14(10)7-1-2-12-11(3-7)24-13(28)6-29-12/h1-5H,6H2,(H,24,28)(H4,22,23,25,26,27)
InChIKeyGUYOTXNCGOIIBU-UHFFFAOYSA-N
MW424.77 g/mol
LogP3.80
Rot. Bonds3

About 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one

6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (PubChem CID 85470109) has the molecular formula C17H12ClF3N6O2 and a molecular weight of 424.77 g/mol. Its IUPAC name is 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
PubChem CID85470109
Molecular FormulaC17H12ClF3N6O2
Molecular Weight424.77 g/mol
Exact Mass424.07
IUPAC Name6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc4c(c3)NC(=O)CO4)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C17H12ClF3N6O2/c18-10-5-8(23-16-25-15(22)26-27-16)4-9(17(19,20)21)14(10)7-1-2-12-11(3-7)24-13(28)6-29-12/h1-5H,6H2,(H,24,28)(H4,22,23,25,26,27)
InChIKeyGUYOTXNCGOIIBU-UHFFFAOYSA-N
XLogP3.80
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.77
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one (CID 85470109) is 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is Nc1nc(Nc2cc(Cl)c(-c3ccc4c(c3)NC(=O)CO4)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GUYOTXNCGOIIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O2/c18-10-5-8(23-16-25-15(22)26-27-16)4-9(17(19,20)21)14(10)7-1-2-12-11(3-7)24-13(28)6-29-12/h1-5H,6H2,(H,24,28)(H4,22,23,25,26,27).
What are the key properties of 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 424.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 85470109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).