4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one

C17H13N5O5 — CID 139232251

IUPAC4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2N1Cc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C17H13N5O5/c23-14-3-1-2-12(6-14)21-9-11(18-19-21)8-20-15-5-4-13(22(25)26)7-16(15)27-10-17(20)24/h1-7,9,23H,8,10H2
InChIKeyMRSSIJKKOKIWBY-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.81
Rot. Bonds4

About 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one

4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one (PubChem CID 139232251) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one
PubChem CID139232251
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])ccc2N1Cc1cn(-c2cccc(O)c2)nn1
InChIInChI=1S/C17H13N5O5/c23-14-3-1-2-12(6-14)21-9-11(18-19-21)8-20-15-5-4-13(22(25)26)7-16(15)27-10-17(20)24/h1-7,9,23H,8,10H2
InChIKeyMRSSIJKKOKIWBY-UHFFFAOYSA-N
XLogP1.81
TPSA123.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
CID 118731829
4-[(2-chlorophenyl)methyl]-7-hydroxy-1,4-benzoxazin-3-one
CID 82063570
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
CID 139779669
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one (CID 139232251) is 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])ccc2N1Cc1cn(-c2cccc(O)c2)nn1.
What is the InChIKey of 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one?
The InChIKey is MRSSIJKKOKIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-14-3-1-2-12(6-14)21-9-11(18-19-21)8-20-15-5-4-13(22(25)26)7-16(15)27-10-17(20)24/h1-7,9,23H,8,10H2.
What are the key properties of 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one?
4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one has a molecular weight of 367.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-hydroxyphenyl)triazol-4-yl]methyl]-7-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 139232251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).