N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide

C9H10N6O3S — CID 57389181

IUPACN,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
SMILESC#CCn1nnc2c(S(=O)(=O)N(C)C)ncn2c1=O
InChIInChI=1S/C9H10N6O3S/c1-4-5-15-9(16)14-6-10-8(7(14)11-12-15)19(17,18)13(2)3/h1,6H,5H2,2-3H3
InChIKeyJCILTJGZYCSHRO-UHFFFAOYSA-N
MW282.29 g/mol
LogP-1.83
Rot. Bonds3

About N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide

N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide (PubChem CID 57389181) has the molecular formula C9H10N6O3S and a molecular weight of 282.29 g/mol. Its IUPAC name is N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
PubChem CID57389181
Molecular FormulaC9H10N6O3S
Molecular Weight282.29 g/mol
Exact Mass282.05
IUPAC NameN,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
SMILESC#CCn1nnc2c(S(=O)(=O)N(C)C)ncn2c1=O
InChIInChI=1S/C9H10N6O3S/c1-4-5-15-9(16)14-6-10-8(7(14)11-12-15)19(17,18)13(2)3/h1,6H,5H2,2-3H3
InChIKeyJCILTJGZYCSHRO-UHFFFAOYSA-N
XLogP-1.83
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The IUPAC name of N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide (CID 57389181) is N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide is C#CCn1nnc2c(S(=O)(=O)N(C)C)ncn2c1=O.
What is the InChIKey of N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The InChIKey is JCILTJGZYCSHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3S/c1-4-5-15-9(16)14-6-10-8(7(14)11-12-15)19(17,18)13(2)3/h1,6H,5H2,2-3H3.
What are the key properties of N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide has a molecular weight of 282.29 g/mol, XLogP of -1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-oxo-3-prop-2-ynylimidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide is sourced from PubChem (CID 57389181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).