N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine

C9H16N4O2S — CID 43524647

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nnc(CNC2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)2)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3
InChIKeyVZSJGAZOTIKNNN-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.60
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43524647) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43524647
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nnc(CNC2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)2)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3
InChIKeyVZSJGAZOTIKNNN-UHFFFAOYSA-N
XLogP-0.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 43524647) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1nnc(CNC2CCS(=O)(=O)C2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VZSJGAZOTIKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7-11-12-9(13(7)2)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 244.32 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43524647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).