2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid

C10H9N7O2S — CID 80512525

IUPAC2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
SMILESCc1nnc(Sc2nnnn2CC(=O)O)c(C#N)c1C
InChIInChI=1S/C10H9N7O2S/c1-5-6(2)12-13-9(7(5)3-11)20-10-14-15-16-17(10)4-8(18)19/h4H2,1-2H3,(H,18,19)
InChIKeyMJTGWTQNYWJMHB-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.19
Rot. Bonds4

About 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid

2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid (PubChem CID 80512525) has the molecular formula C10H9N7O2S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
PubChem CID80512525
Molecular FormulaC10H9N7O2S
Molecular Weight291.30 g/mol
Exact Mass291.05
IUPAC Name2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
SMILESCc1nnc(Sc2nnnn2CC(=O)O)c(C#N)c1C
InChIInChI=1S/C10H9N7O2S/c1-5-6(2)12-13-9(7(5)3-11)20-10-14-15-16-17(10)4-8(18)19/h4H2,1-2H3,(H,18,19)
InChIKeyMJTGWTQNYWJMHB-UHFFFAOYSA-N
XLogP0.19
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid (CID 80512525) is 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid is Cc1nnc(Sc2nnnn2CC(=O)O)c(C#N)c1C.
What is the InChIKey of 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is MJTGWTQNYWJMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7O2S/c1-5-6(2)12-13-9(7(5)3-11)20-10-14-15-16-17(10)4-8(18)19/h4H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid?
2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 291.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 80512525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).