6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine

C15H20N4O3S — CID 134117879

IUPAC6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESO=[N+]([O-])c1ccc(CSC2=NCN(CC3CCCO3)CN2)cc1
InChIInChI=1S/C15H20N4O3S/c20-19(21)13-5-3-12(4-6-13)9-23-15-16-10-18(11-17-15)8-14-2-1-7-22-14/h3-6,14H,1-2,7-11H2,(H,16,17)
InChIKeyAUQFSKAIJLYNQZ-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.18
Rot. Bonds5

About 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine

6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 134117879) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID134117879
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESO=[N+]([O-])c1ccc(CSC2=NCN(CC3CCCO3)CN2)cc1
InChIInChI=1S/C15H20N4O3S/c20-19(21)13-5-3-12(4-6-13)9-23-15-16-10-18(11-17-15)8-14-2-1-7-22-14/h3-6,14H,1-2,7-11H2,(H,16,17)
InChIKeyAUQFSKAIJLYNQZ-UHFFFAOYSA-N
XLogP2.18
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine (CID 134117879) is 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine is O=[N+]([O-])c1ccc(CSC2=NCN(CC3CCCO3)CN2)cc1.
What is the InChIKey of 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is AUQFSKAIJLYNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c20-19(21)13-5-3-12(4-6-13)9-23-15-16-10-18(11-17-15)8-14-2-1-7-22-14/h3-6,14H,1-2,7-11H2,(H,16,17).
What are the key properties of 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 336.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 134117879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).