3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

C14H11Cl2N5 — CID 76559990

IUPAC3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C14H11Cl2N5/c1-8-6-10(4-3-5-17)7-9(2)11(8)18-13-12(15)20-21-14(16)19-13/h3-4,6-7H,1-2H3,(H,18,19,21)
InChIKeyUWGXDGWUYXSSDV-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.08
Rot. Bonds3

About 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 76559990) has the molecular formula C14H11Cl2N5 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID76559990
Molecular FormulaC14H11Cl2N5
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1Nc1nc(Cl)nnc1Cl
InChIInChI=1S/C14H11Cl2N5/c1-8-6-10(4-3-5-17)7-9(2)11(8)18-13-12(15)20-21-14(16)19-13/h3-4,6-7H,1-2H3,(H,18,19,21)
InChIKeyUWGXDGWUYXSSDV-UHFFFAOYSA-N
XLogP4.08
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (CID 76559990) is 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(C=CC#N)cc(C)c1Nc1nc(Cl)nnc1Cl.
What is the InChIKey of 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is UWGXDGWUYXSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5/c1-8-6-10(4-3-5-17)7-9(2)11(8)18-13-12(15)20-21-14(16)19-13/h3-4,6-7H,1-2H3,(H,18,19,21).
What are the key properties of 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 320.18 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 76559990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).