2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

C9H5ClN6O2S — CID 107059289

IUPAC2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESN#Cc1ccnc(Sc2nnnn2CC(=O)O)c1Cl
InChIInChI=1S/C9H5ClN6O2S/c10-7-5(3-11)1-2-12-8(7)19-9-13-14-15-16(9)4-6(17)18/h1-2H,4H2,(H,17,18)
InChIKeyHWVDQLTZDUFQQG-UHFFFAOYSA-N
MW296.70 g/mol
LogP0.83
Rot. Bonds4

About 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 107059289) has the molecular formula C9H5ClN6O2S and a molecular weight of 296.70 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID107059289
Molecular FormulaC9H5ClN6O2S
Molecular Weight296.70 g/mol
Exact Mass295.99
IUPAC Name2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESN#Cc1ccnc(Sc2nnnn2CC(=O)O)c1Cl
InChIInChI=1S/C9H5ClN6O2S/c10-7-5(3-11)1-2-12-8(7)19-9-13-14-15-16(9)4-6(17)18/h1-2H,4H2,(H,17,18)
InChIKeyHWVDQLTZDUFQQG-UHFFFAOYSA-N
XLogP0.83
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (CID 107059289) is 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is N#Cc1ccnc(Sc2nnnn2CC(=O)O)c1Cl.
What is the InChIKey of 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is HWVDQLTZDUFQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN6O2S/c10-7-5(3-11)1-2-12-8(7)19-9-13-14-15-16(9)4-6(17)18/h1-2H,4H2,(H,17,18).
What are the key properties of 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 296.70 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 107059289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).