4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H10ClN7O2S — CID 62869890

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)nc(-n3cncn3)n2)C1
InChIInChI=1S/C9H10ClN7O2S/c10-7-14-8(13-6-1-2-20(18,19)3-6)16-9(15-7)17-5-11-4-12-17/h4-6H,1-3H2,(H,13,14,15,16)
InChIKeyZLYUNPKHJVFXGR-UHFFFAOYSA-N
MW315.75 g/mol
LogP-0.30
Rot. Bonds3

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62869890) has the molecular formula C9H10ClN7O2S and a molecular weight of 315.75 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62869890
Molecular FormulaC9H10ClN7O2S
Molecular Weight315.75 g/mol
Exact Mass315.03
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)nc(-n3cncn3)n2)C1
InChIInChI=1S/C9H10ClN7O2S/c10-7-14-8(13-6-1-2-20(18,19)3-6)16-9(15-7)17-5-11-4-12-17/h4-6H,1-3H2,(H,13,14,15,16)
InChIKeyZLYUNPKHJVFXGR-UHFFFAOYSA-N
XLogP-0.30
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80912949
4-chloro-N-cyclohexyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869193
4-chloro-N-(1-methylpiperidin-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62864589
4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 63924548
4-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
CID 106192252
4-chloro-N-(3-methylcyclohexyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863333
4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 63924542
4-chloro-N-(cyclopentylmethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 55125550
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2,2-dimethylcyclobutan-1-ol
CID 114630382
4-chloro-N-(2-cyclopentyloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 63834250
N-cyclobutyl-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80918885
4-chloro-N-piperidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83020439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62869890) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is O=S1(=O)CCC(Nc2nc(Cl)nc(-n3cncn3)n2)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is ZLYUNPKHJVFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN7O2S/c10-7-14-8(13-6-1-2-20(18,19)3-6)16-9(15-7)17-5-11-4-12-17/h4-6H,1-3H2,(H,13,14,15,16).
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 315.75 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62869890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).