2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile

C20H15N9 — CID 76855329

IUPAC2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cnn(-c2ccccc2)n1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H15N9/c21-12-14(11-16-13-23-29(28-16)17-9-5-2-6-10-17)18-25-19(22)27-20(26-18)24-15-7-3-1-4-8-15/h1-11,13H,(H3,22,24,25,26,27)
InChIKeyLTYCWNHFPUSVFC-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.84
Rot. Bonds5

About 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile

2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile (PubChem CID 76855329) has the molecular formula C20H15N9 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile
PubChem CID76855329
Molecular FormulaC20H15N9
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cnn(-c2ccccc2)n1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H15N9/c21-12-14(11-16-13-23-29(28-16)17-9-5-2-6-10-17)18-25-19(22)27-20(26-18)24-15-7-3-1-4-8-15/h1-11,13H,(H3,22,24,25,26,27)
InChIKeyLTYCWNHFPUSVFC-UHFFFAOYSA-N
XLogP2.84
TPSA131.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile (CID 76855329) is 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile is N#CC(=Cc1cnn(-c2ccccc2)n1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile?
The InChIKey is LTYCWNHFPUSVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N9/c21-12-14(11-16-13-23-29(28-16)17-9-5-2-6-10-17)18-25-19(22)27-20(26-18)24-15-7-3-1-4-8-15/h1-11,13H,(H3,22,24,25,26,27).
What are the key properties of 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile?
2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile has a molecular weight of 381.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-phenyltriazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 76855329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).