1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone

C14H20N3O2S+ — CID 7188916

IUPAC1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSC1=NC[NH+](C)CN1
InChIInChI=1S/C14H19N3O2S/c1-10(18)11-4-5-13(19-3)12(6-11)7-20-14-15-8-17(2)9-16-14/h4-6H,7-9H2,1-3H3,(H,15,16)/p+1
InChIKeyKTKDSJOBACXDQN-UHFFFAOYSA-O
MW294.40 g/mol
LogP0.52
Rot. Bonds4

About 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 7188916) has the molecular formula C14H20N3O2S+ and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID7188916
Molecular FormulaC14H20N3O2S+
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC Name1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSC1=NC[NH+](C)CN1
InChIInChI=1S/C14H19N3O2S/c1-10(18)11-4-5-13(19-3)12(6-11)7-20-14-15-8-17(2)9-16-14/h4-6H,7-9H2,1-3H3,(H,15,16)/p+1
InChIKeyKTKDSJOBACXDQN-UHFFFAOYSA-O
XLogP0.52
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone (CID 7188916) is 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSC1=NC[NH+](C)CN1.
What is the InChIKey of 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is KTKDSJOBACXDQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N3O2S/c1-10(18)11-4-5-13(19-3)12(6-11)7-20-14-15-8-17(2)9-16-14/h4-6H,7-9H2,1-3H3,(H,15,16)/p+1.
What are the key properties of 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 294.40 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(3-methyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-6-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 7188916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).