4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide

C12H10ClN5O2S — CID 135272217

IUPAC4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc2ncccn2n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN5O2S/c13-9-2-4-10(5-3-9)21(19,20)15-8-11-16-12-14-6-1-7-18(12)17-11/h1-7,15H,8H2
InChIKeyMMULPJAZXNIEKK-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.26
Rot. Bonds4

About 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide

4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide (PubChem CID 135272217) has the molecular formula C12H10ClN5O2S and a molecular weight of 323.77 g/mol. Its IUPAC name is 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
PubChem CID135272217
Molecular FormulaC12H10ClN5O2S
Molecular Weight323.77 g/mol
Exact Mass323.02
IUPAC Name4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc2ncccn2n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN5O2S/c13-9-2-4-10(5-3-9)21(19,20)15-8-11-16-12-14-6-1-7-18(12)17-11/h1-7,15H,8H2
InChIKeyMMULPJAZXNIEKK-UHFFFAOYSA-N
XLogP1.26
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide (CID 135272217) is 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1nc2ncccn2n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is MMULPJAZXNIEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2S/c13-9-2-4-10(5-3-9)21(19,20)15-8-11-16-12-14-6-1-7-18(12)17-11/h1-7,15H,8H2.
What are the key properties of 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide?
4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 323.77 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 135272217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).