6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one

C17H19F3N4O3 — CID 100978079

IUPAC6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one
SMILESCCCc1nn(-c2cc3c(cc2F)OCC(=O)N3CCC)c(=O)n1C(F)F
InChIInChI=1S/C17H19F3N4O3/c1-3-5-14-21-24(17(26)23(14)16(19)20)11-8-12-13(7-10(11)18)27-9-15(25)22(12)6-4-2/h7-8,16H,3-6,9H2,1-2H3
InChIKeyLRFYQEOZTFJUMI-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.66
Rot. Bonds6

About 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one

6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one (PubChem CID 100978079) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one
PubChem CID100978079
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one
SMILESCCCc1nn(-c2cc3c(cc2F)OCC(=O)N3CCC)c(=O)n1C(F)F
InChIInChI=1S/C17H19F3N4O3/c1-3-5-14-21-24(17(26)23(14)16(19)20)11-8-12-13(7-10(11)18)27-9-15(25)22(12)6-4-2/h7-8,16H,3-6,9H2,1-2H3
InChIKeyLRFYQEOZTFJUMI-UHFFFAOYSA-N
XLogP2.66
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-6-(4-methyl-3-oxo-5H-1,2,4-triazin-2-yl)-4-propyl-1,4-benzoxazin-3-one
CID 171985101
6-ethoxy-3-(7-fluoro-3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1H-1,3,5-triazine-2,4-dione
CID 15279980
2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 56689118
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
2-[7-fluoro-4-(2-methoxyiminopropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 171984950
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
3-oxo-4-propyl-1,4-benzoxazine-6-sulfonyl chloride
CID 82025528
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one (CID 100978079) is 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one is CCCc1nn(-c2cc3c(cc2F)OCC(=O)N3CCC)c(=O)n1C(F)F.
What is the InChIKey of 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is LRFYQEOZTFJUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-3-5-14-21-24(17(26)23(14)16(19)20)11-8-12-13(7-10(11)18)27-9-15(25)22(12)6-4-2/h7-8,16H,3-6,9H2,1-2H3.
What are the key properties of 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one?
6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 384.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethyl)-5-oxo-3-propyl-1,2,4-triazol-1-yl]-7-fluoro-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 100978079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).