3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole

C10H10ClN3O2S — CID 3073971

IUPAC3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCn1nc(-c2ccc(Cl)cc2)nc1S(C)(=O)=O
InChIInChI=1S/C10H10ClN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyKRHDSRWEONQVEF-UHFFFAOYSA-N
MW271.73 g/mol
LogP1.54
Rot. Bonds2

About 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole

3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole (PubChem CID 3073971) has the molecular formula C10H10ClN3O2S and a molecular weight of 271.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole
PubChem CID3073971
Molecular FormulaC10H10ClN3O2S
Molecular Weight271.73 g/mol
Exact Mass271.02
IUPAC Name3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCn1nc(-c2ccc(Cl)cc2)nc1S(C)(=O)=O
InChIInChI=1S/C10H10ClN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyKRHDSRWEONQVEF-UHFFFAOYSA-N
XLogP1.54
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole (CID 3073971) is 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole is Cn1nc(-c2ccc(Cl)cc2)nc1S(C)(=O)=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is KRHDSRWEONQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-3-5-8(11)6-4-7/h3-6H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole?
3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 271.73 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 3073971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).