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

C9H16N4O2S — CID 62697401

IUPACN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CNC2CCS(=O)(=O)C2)n(C)n1
InChIInChI=1S/C9H16N4O2S/c1-7-11-9(13(2)12-7)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3
InChIKeyLLYGWOQIYRKQFN-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.60
Rot. Bonds3

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

N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 62697401) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID62697401
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CNC2CCS(=O)(=O)C2)n(C)n1
InChIInChI=1S/C9H16N4O2S/c1-7-11-9(13(2)12-7)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3
InChIKeyLLYGWOQIYRKQFN-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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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79578518
1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thian-4-amine
CID 43614829
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47271585
N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81251804
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 103913826
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 115472706
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43644749
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 114244270

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 62697401) is N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1nc(CNC2CCS(=O)(=O)C2)n(C)n1.
What is the InChIKey of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is LLYGWOQIYRKQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7-11-9(13(2)12-7)5-10-8-3-4-16(14,15)6-8/h8,10H,3-6H2,1-2H3.
What are the key properties of N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(2,5-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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 62697401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).