4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine

C11H10N6O3 — CID 79882095

IUPAC4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCCc3ncn[nH]3)nc12
InChIInChI=1S/C11H10N6O3/c18-17(19)7-2-1-3-8-10(7)15-11(20-8)12-5-4-9-13-6-14-16-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14,16)
InChIKeyFPQFNQKXBNBAAS-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.51
Rot. Bonds5

About 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine

4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 79882095) has the molecular formula C11H10N6O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
PubChem CID79882095
Molecular FormulaC11H10N6O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCCc3ncn[nH]3)nc12
InChIInChI=1S/C11H10N6O3/c18-17(19)7-2-1-3-8-10(7)15-11(20-8)12-5-4-9-13-6-14-16-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14,16)
InChIKeyFPQFNQKXBNBAAS-UHFFFAOYSA-N
XLogP1.51
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195183
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
N-(2-but-3-enoxyethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 106404926
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine (CID 79882095) is 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NCCc3ncn[nH]3)nc12.
What is the InChIKey of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is FPQFNQKXBNBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O3/c18-17(19)7-2-1-3-8-10(7)15-11(20-8)12-5-4-9-13-6-14-16-9/h1-3,6H,4-5H2,(H,12,15)(H,13,14,16).
What are the key properties of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 274.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).