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

C18H19N4S+ — CID 6929897

IUPAC4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NC[NH+](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)/p+1
InChIKeyFUXZAXXBOYAPRN-UHFFFAOYSA-O
MW323.45 g/mol
LogP1.75
Rot. Bonds4

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

4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile (PubChem CID 6929897) has the molecular formula C18H19N4S+ and a molecular weight of 323.45 g/mol. Its IUPAC name is 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
PubChem CID6929897
Molecular FormulaC18H19N4S+
Molecular Weight323.45 g/mol
Exact Mass323.13
IUPAC Name4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSC2=NC[NH+](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)/p+1
InChIKeyFUXZAXXBOYAPRN-UHFFFAOYSA-O
XLogP1.75
TPSA52.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile (CID 6929897) is 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSC2=NC[NH+](Cc3ccccc3)CN2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The InChIKey is FUXZAXXBOYAPRN-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile has a molecular weight of 323.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6929897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).