1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride

C13H18Cl2N3OS- — CID 45108826

IUPAC1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride
SMILESCC(O)CN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C13H18ClN3OS.ClH/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11;/h2-5,10,18H,6-9H2,1H3,(H,15,16);1H/p-1
InChIKeyKCKBIHNDLZVZKU-UHFFFAOYSA-M
MW335.28 g/mol
LogP-0.87
Rot. Bonds4

About 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride

1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride (PubChem CID 45108826) has the molecular formula C13H18Cl2N3OS- and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride.

Molecular Properties

Compound Name1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride
PubChem CID45108826
Molecular FormulaC13H18Cl2N3OS-
Molecular Weight335.28 g/mol
Exact Mass334.06
IUPAC Name1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride
SMILESCC(O)CN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C13H18ClN3OS.ClH/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11;/h2-5,10,18H,6-9H2,1H3,(H,15,16);1H/p-1
InChIKeyKCKBIHNDLZVZKU-UHFFFAOYSA-M
XLogP-0.87
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride with MolForge

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Related Compounds

6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
CID 2806754
2-(4-Benzylsulfanyl-3,6-dihydro-2H-[1,3,5]triazin-1-YL)-ethanol
CID 741680
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
CID 45108827
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108832
4-(4-Chlorobenzylthio)-1-propyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 24812357
6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
CID 2806756
1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol
CID 2806840
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806860
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol
CID 2806899
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108446
6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108475

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride?
The IUPAC name of 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride (CID 45108826) is 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride.
What is the SMILES notation for 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride?
The canonical SMILES for 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride is CC(O)CN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-].
What is the InChIKey of 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride?
The InChIKey is KCKBIHNDLZVZKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18ClN3OS.ClH/c1-10(18)6-17-8-15-13(16-9-17)19-7-11-2-4-12(14)5-3-11;/h2-5,10,18H,6-9H2,1H3,(H,15,16);1H/p-1.
What are the key properties of 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride?
1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride has a molecular weight of 335.28 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride is sourced from PubChem (CID 45108826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).