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

C13H17N4S+ — CID 6929863

IUPAC3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
SMILESCC[NH+]1CN=C(SCc2cccc(C#N)c2)NC1
InChIInChI=1S/C13H16N4S/c1-2-17-9-15-13(16-10-17)18-8-12-5-3-4-11(6-12)7-14/h3-6H,2,8-10H2,1H3,(H,15,16)/p+1
InChIKeyMZQOHXYCDZLQDT-UHFFFAOYSA-O
MW261.37 g/mol
LogP0.57
Rot. Bonds3

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

3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile (PubChem CID 6929863) has the molecular formula C13H17N4S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
PubChem CID6929863
Molecular FormulaC13H17N4S+
Molecular Weight261.37 g/mol
Exact Mass261.12
IUPAC Name3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile
SMILESCC[NH+]1CN=C(SCc2cccc(C#N)c2)NC1
InChIInChI=1S/C13H16N4S/c1-2-17-9-15-13(16-10-17)18-8-12-5-3-4-11(6-12)7-14/h3-6H,2,8-10H2,1H3,(H,15,16)/p+1
InChIKeyMZQOHXYCDZLQDT-UHFFFAOYSA-O
XLogP0.57
TPSA52.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile (CID 6929863) is 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile is CC[NH+]1CN=C(SCc2cccc(C#N)c2)NC1.
What is the InChIKey of 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
The InChIKey is MZQOHXYCDZLQDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4S/c1-2-17-9-15-13(16-10-17)18-8-12-5-3-4-11(6-12)7-14/h3-6H,2,8-10H2,1H3,(H,15,16)/p+1.
What are the key properties of 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile?
3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile has a molecular weight of 261.37 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 6929863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).