1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride

C10H12ClN5O2S — CID 25248740

IUPAC1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(Cc2nnc3n2CCCC3)c1
InChIInChI=1S/C10H12ClN5O2S/c11-19(17,18)8-5-12-15(6-8)7-10-14-13-9-3-1-2-4-16(9)10/h5-6H,1-4,7H2
InChIKeyXBGLBNBDVRQXTI-UHFFFAOYSA-N
MW301.76 g/mol
LogP0.79
Rot. Bonds3

About 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride

1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride (PubChem CID 25248740) has the molecular formula C10H12ClN5O2S and a molecular weight of 301.76 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride
PubChem CID25248740
Molecular FormulaC10H12ClN5O2S
Molecular Weight301.76 g/mol
Exact Mass301.04
IUPAC Name1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnn(Cc2nnc3n2CCCC3)c1
InChIInChI=1S/C10H12ClN5O2S/c11-19(17,18)8-5-12-15(6-8)7-10-14-13-9-3-1-2-4-16(9)10/h5-6H,1-4,7H2
InChIKeyXBGLBNBDVRQXTI-UHFFFAOYSA-N
XLogP0.79
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride (CID 25248740) is 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride is O=S(=O)(Cl)c1cnn(Cc2nnc3n2CCCC3)c1.
What is the InChIKey of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is XBGLBNBDVRQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2S/c11-19(17,18)8-5-12-15(6-8)7-10-14-13-9-3-1-2-4-16(9)10/h5-6H,1-4,7H2.
What are the key properties of 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride?
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 301.76 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 25248740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).