4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile

C18H14ClN5 — CID 74221298

IUPAC4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-2-16-22-17(13-4-3-5-14(19)10-13)24-18(23-16)21-15-8-6-12(11-20)7-9-15/h3-10H,2H2,1H3,(H,21,22,23,24)
InChIKeySMVBYJRCWJZOBT-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.37
Rot. Bonds4

About 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 74221298) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID74221298
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14ClN5/c1-2-16-22-17(13-4-3-5-14(19)10-13)24-18(23-16)21-15-8-6-12(11-20)7-9-15/h3-10H,2H2,1H3,(H,21,22,23,24)
InChIKeySMVBYJRCWJZOBT-UHFFFAOYSA-N
XLogP4.37
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile (CID 74221298) is 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile is CCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is SMVBYJRCWJZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-2-16-22-17(13-4-3-5-14(19)10-13)24-18(23-16)21-15-8-6-12(11-20)7-9-15/h3-10H,2H2,1H3,(H,21,22,23,24).
What are the key properties of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 74221298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).