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

C12H10N4O2S — CID 60811291

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3[nH]ncc3c2)cs1
InChIInChI=1S/C12H10N4O2S/c17-16(18)12-3-8(7-19-12)5-13-10-1-2-11-9(4-10)6-14-15-11/h1-4,6-7,13H,5H2,(H,14,15)
InChIKeyOXFSCZNBYPHMPK-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.14
Rot. Bonds4

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

N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine (PubChem CID 60811291) 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-5-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
PubChem CID60811291
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
SMILESO=[N+]([O-])c1cc(CNc2ccc3[nH]ncc3c2)cs1
InChIInChI=1S/C12H10N4O2S/c17-16(18)12-3-8(7-19-12)5-13-10-1-2-11-9(4-10)6-14-15-11/h1-4,6-7,13H,5H2,(H,14,15)
InChIKeyOXFSCZNBYPHMPK-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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Related Compounds

N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
CID 54865659
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-(thiophen-3-ylmethyl)-1H-indazol-5-amine
CID 43690874
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
N-[(5-nitrothiophen-3-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 60811031
N-[(4-ethylphenyl)methyl]-1H-indazol-5-amine
CID 43690856
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
N-[(4-tert-butylphenyl)methyl]-1H-indazol-5-amine
CID 43231004
4-[(1H-indazol-5-ylamino)methyl]benzoic acid
CID 65347918
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine (CID 60811291) is N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine is O=[N+]([O-])c1cc(CNc2ccc3[nH]ncc3c2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine?
The InChIKey is OXFSCZNBYPHMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-16(18)12-3-8(7-19-12)5-13-10-1-2-11-9(4-10)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-5-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-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-5-amine is sourced from PubChem (CID 60811291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).