3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol

C14H18N4OS — CID 141195972

IUPAC3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
SMILESCc1ccc(-c2nc(N)nc(SCCCO)n2)c(C)c1
InChIInChI=1S/C14H18N4OS/c1-9-4-5-11(10(2)8-9)12-16-13(15)18-14(17-12)20-7-3-6-19/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyIFYVSACQGPEODR-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.21
Rot. Bonds5

About 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol

3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol (PubChem CID 141195972) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
PubChem CID141195972
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol
SMILESCc1ccc(-c2nc(N)nc(SCCCO)n2)c(C)c1
InChIInChI=1S/C14H18N4OS/c1-9-4-5-11(10(2)8-9)12-16-13(15)18-14(17-12)20-7-3-6-19/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyIFYVSACQGPEODR-UHFFFAOYSA-N
XLogP2.21
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol (CID 141195972) is 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol is Cc1ccc(-c2nc(N)nc(SCCCO)n2)c(C)c1.
What is the InChIKey of 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol?
The InChIKey is IFYVSACQGPEODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-4-5-11(10(2)8-9)12-16-13(15)18-14(17-12)20-7-3-6-19/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol?
3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol has a molecular weight of 290.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]sulfanyl]propan-1-ol is sourced from PubChem (CID 141195972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).