6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one

C17H21ClN4O2 — CID 139232239

IUPAC6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCCCCCn1cc(CN2C(=O)COc3ccc(Cl)cc32)nn1
InChIInChI=1S/C17H21ClN4O2/c1-2-3-4-5-8-21-10-14(19-20-21)11-22-15-9-13(18)6-7-16(15)24-12-17(22)23/h6-7,9-10H,2-5,8,11-12H2,1H3
InChIKeyYTHBEDKMADLQBB-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.44
Rot. Bonds7

About 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one

6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one (PubChem CID 139232239) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one
PubChem CID139232239
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one
SMILESCCCCCCn1cc(CN2C(=O)COc3ccc(Cl)cc32)nn1
InChIInChI=1S/C17H21ClN4O2/c1-2-3-4-5-8-21-10-14(19-20-21)11-22-15-9-13(18)6-7-16(15)24-12-17(22)23/h6-7,9-10H,2-5,8,11-12H2,1H3
InChIKeyYTHBEDKMADLQBB-UHFFFAOYSA-N
XLogP3.44
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one (CID 139232239) is 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one is CCCCCCn1cc(CN2C(=O)COc3ccc(Cl)cc32)nn1.
What is the InChIKey of 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is YTHBEDKMADLQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-2-3-4-5-8-21-10-14(19-20-21)11-22-15-9-13(18)6-7-16(15)24-12-17(22)23/h6-7,9-10H,2-5,8,11-12H2,1H3.
What are the key properties of 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 348.83 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(1-hexyltriazol-4-yl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 139232239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).