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

C10H10ClN3S — CID 903937

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeySHRLSJRAYJBMNC-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.76
Rot. Bonds3

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

3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 903937) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID903937
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3
InChIKeySHRLSJRAYJBMNC-UHFFFAOYSA-N
XLogP2.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 903937) is 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is SHRLSJRAYJBMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-14-7-12-13-10(14)15-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 239.73 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 903937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).