3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile

C13H14N6O2 — CID 79027180

IUPAC3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
SMILESCC(C)NCc1cn(-c2ccc(C#N)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H14N6O2/c1-9(2)15-7-11-8-18(17-16-11)12-4-3-10(6-14)5-13(12)19(20)21/h3-5,8-9,15H,7H2,1-2H3
InChIKeyTUHNGLOZRQETBA-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.55
Rot. Bonds5

About 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile

3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile (PubChem CID 79027180) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
PubChem CID79027180
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile
SMILESCC(C)NCc1cn(-c2ccc(C#N)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C13H14N6O2/c1-9(2)15-7-11-8-18(17-16-11)12-4-3-10(6-14)5-13(12)19(20)21/h3-5,8-9,15H,7H2,1-2H3
InChIKeyTUHNGLOZRQETBA-UHFFFAOYSA-N
XLogP1.55
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile?
The IUPAC name of 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile (CID 79027180) is 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile is CC(C)NCc1cn(-c2ccc(C#N)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile?
The InChIKey is TUHNGLOZRQETBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-9(2)15-7-11-8-18(17-16-11)12-4-3-10(6-14)5-13(12)19(20)21/h3-5,8-9,15H,7H2,1-2H3.
What are the key properties of 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile?
3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile has a molecular weight of 286.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[(propan-2-ylamino)methyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 79027180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).