3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

C11H12ClN3S — CID 6466520

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2Cl)n1C
InChIInChI=1S/C11H12ClN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyDJASQVPMLXMHOK-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.07
Rot. Bonds3

About 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 6466520) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID6466520
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2Cl)n1C
InChIInChI=1S/C11H12ClN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3
InChIKeyDJASQVPMLXMHOK-UHFFFAOYSA-N
XLogP3.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 6466520) is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(SCc2ccccc2Cl)n1C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is DJASQVPMLXMHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-8-13-14-11(15(8)2)16-7-9-5-3-4-6-10(9)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 253.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 6466520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).