3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile

C12H10N4O2S — CID 104713538

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O2S/c1-8-14-6-10(19-8)7-15-11-4-9(5-13)2-3-12(11)16(17)18/h2-4,6,15H,7H2,1H3
InChIKeySOMSHXDLUCKYEZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile

3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 104713538) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
PubChem CID104713538
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H10N4O2S/c1-8-14-6-10(19-8)7-15-11-4-9(5-13)2-3-12(11)16(17)18/h2-4,6,15H,7H2,1H3
InChIKeySOMSHXDLUCKYEZ-UHFFFAOYSA-N
XLogP2.84
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78970979
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-nitropyridine-4-carbonitrile
CID 80719137
4-nitro-3-(propylamino)benzonitrile
CID 115763494
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile (CID 104713538) is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile is Cc1ncc(CNc2cc(C#N)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is SOMSHXDLUCKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-8-14-6-10(19-8)7-15-11-4-9(5-13)2-3-12(11)16(17)18/h2-4,6,15H,7H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile?
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 274.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).