N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine

C12H20N4O2S — CID 81251804

IUPACN-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC1CCn2c(CNC3CCS(=O)(=O)C3)nnc2C1
InChIInChI=1S/C12H20N4O2S/c1-9-2-4-16-11(6-9)14-15-12(16)7-13-10-3-5-19(17,18)8-10/h9-10,13H,2-8H2,1H3
InChIKeyKUSXVZHXHUYLGQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.14
Rot. Bonds3

About N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 81251804) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID81251804
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCC1CCn2c(CNC3CCS(=O)(=O)C3)nnc2C1
InChIInChI=1S/C12H20N4O2S/c1-9-2-4-16-11(6-9)14-15-12(16)7-13-10-3-5-19(17,18)8-10/h9-10,13H,2-8H2,1H3
InChIKeyKUSXVZHXHUYLGQ-UHFFFAOYSA-N
XLogP0.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]propan-2-amine
CID 81251479
2-methoxy-N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]ethanamine
CID 81251382
N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]aniline
CID 78990700
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62697401
1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894169
N-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 65347892
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
[3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methanol
CID 117150842
7-methyl-3-[(1-methylpiperidin-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117151442
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 103913826
7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117151565
1-amino-2-methyl-3-(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-ol
CID 81252355

Frequently Asked Questions

What is the IUPAC name of N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 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) is N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine is CC1CCn2c(CNC3CCS(=O)(=O)C3)nnc2C1.
What is the InChIKey of N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KUSXVZHXHUYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9-2-4-16-11(6-9)14-15-12(16)7-13-10-3-5-19(17,18)8-10/h9-10,13H,2-8H2,1H3.
What are the key properties of N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 284.38 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81251804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).