N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine

C12H10N4O2S — CID 54865659

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
SMILESO=[N+]([O-])c1cc(CNc2cccc3[nH]ncc23)cs1
InChIInChI=1S/C12H10N4O2S/c17-16(18)12-4-8(7-19-12)5-13-10-2-1-3-11-9(10)6-14-15-11/h1-4,6-7,13H,5H2,(H,14,15)
InChIKeyWMYXZUXGBCAXBZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.14
Rot. Bonds4

About N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine

N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine (PubChem CID 54865659) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
PubChem CID54865659
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
SMILESO=[N+]([O-])c1cc(CNc2cccc3[nH]ncc23)cs1
InChIInChI=1S/C12H10N4O2S/c17-16(18)12-4-8(7-19-12)5-13-10-2-1-3-11-9(10)6-14-15-11/h1-4,6-7,13H,5H2,(H,14,15)
InChIKeyWMYXZUXGBCAXBZ-UHFFFAOYSA-N
XLogP3.14
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine (CID 54865659) is N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine is O=[N+]([O-])c1cc(CNc2cccc3[nH]ncc23)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine?
The InChIKey is WMYXZUXGBCAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-16(18)12-4-8(7-19-12)5-13-10-2-1-3-11-9(10)6-14-15-11/h1-4,6-7,13H,5H2,(H,14,15).
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine has a molecular weight of 274.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine is sourced from PubChem (CID 54865659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).