4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole

C10H10ClN3OS — CID 56826224

IUPAC4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole
SMILESCS(=O)c1nncn1Cc1ccccc1Cl
InChIInChI=1S/C10H10ClN3OS/c1-16(15)10-13-12-7-14(10)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyBYQIDBOUTNKYCY-UHFFFAOYSA-N
MW255.73 g/mol
LogP1.72
Rot. Bonds3

About 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole

4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole (PubChem CID 56826224) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole
PubChem CID56826224
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole
SMILESCS(=O)c1nncn1Cc1ccccc1Cl
InChIInChI=1S/C10H10ClN3OS/c1-16(15)10-13-12-7-14(10)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3
InChIKeyBYQIDBOUTNKYCY-UHFFFAOYSA-N
XLogP1.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole (CID 56826224) is 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole is CS(=O)c1nncn1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole?
The InChIKey is BYQIDBOUTNKYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-16(15)10-13-12-7-14(10)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole?
4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole has a molecular weight of 255.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3-methylsulfinyl-1,2,4-triazole is sourced from PubChem (CID 56826224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).