3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

C10H9Cl2N3S — CID 734741

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C10H9Cl2N3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyXKVGDFNHCXSMHF-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.71
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 734741) has the molecular formula C10H9Cl2N3S and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID734741
Molecular FormulaC10H9Cl2N3S
Molecular Weight274.18 g/mol
Exact Mass272.99
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C10H9Cl2N3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyXKVGDFNHCXSMHF-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 734741) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(SCc2ccc(Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is XKVGDFNHCXSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3S/c1-6-13-10(15-14-6)16-5-7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 274.18 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 734741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).