4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile

C18H18N4S — CID 2806876

IUPAC4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C18H18N4S/c19-10-15-6-8-17(9-7-15)12-23-18-20-13-22(14-21-18)11-16-4-2-1-3-5-16/h1-9H,11-14H2,(H,20,21)
InChIKeyFUXZAXXBOYAPRN-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.17
Rot. Bonds4

About 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile

4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile (PubChem CID 2806876) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
PubChem CID2806876
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1
InChIInChI=1S/C18H18N4S/c19-10-15-6-8-17(9-7-15)12-23-18-20-13-22(14-21-18)11-16-4-2-1-3-5-16/h1-9H,11-14H2,(H,20,21)
InChIKeyFUXZAXXBOYAPRN-UHFFFAOYSA-N
XLogP3.17
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile (CID 2806876) is 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSC2=NCN(Cc3ccccc3)CN2)cc1.
What is the InChIKey of 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile?
The InChIKey is FUXZAXXBOYAPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c19-10-15-6-8-17(9-7-15)12-23-18-20-13-22(14-21-18)11-16-4-2-1-3-5-16/h1-9H,11-14H2,(H,20,21).
What are the key properties of 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile?
4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile has a molecular weight of 322.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2806876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).