4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine

C9H13ClN4O3S — CID 62858145

IUPAC4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13ClN4O3S/c1-17-9-13-7(10)12-8(14-9)11-4-6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H,11,12,13,14)
InChIKeyWXYGALWQVNZMOU-UHFFFAOYSA-N
MW292.75 g/mol
LogP0.38
Rot. Bonds4

About 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 62858145) has the molecular formula C9H13ClN4O3S and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine
PubChem CID62858145
Molecular FormulaC9H13ClN4O3S
Molecular Weight292.75 g/mol
Exact Mass292.04
IUPAC Name4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H13ClN4O3S/c1-17-9-13-7(10)12-8(14-9)11-4-6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H,11,12,13,14)
InChIKeyWXYGALWQVNZMOU-UHFFFAOYSA-N
XLogP0.38
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine (CID 62858145) is 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine is COc1nc(Cl)nc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is WXYGALWQVNZMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3S/c1-17-9-13-7(10)12-8(14-9)11-4-6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H,11,12,13,14).
What are the key properties of 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine?
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 292.75 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 62858145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).