4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

C14H18N4O2S2 — CID 649221

IUPAC4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21-2)11-5-7-12(8-6-11)22(19,20)18-9-3-4-10-18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCQAQDULRXNZTJ-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.99
Rot. Bonds4

About 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (PubChem CID 649221) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
PubChem CID649221
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21-2)11-5-7-12(8-6-11)22(19,20)18-9-3-4-10-18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGCQAQDULRXNZTJ-UHFFFAOYSA-N
XLogP1.99
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (CID 649221) is 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is GCQAQDULRXNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21-2)11-5-7-12(8-6-11)22(19,20)18-9-3-4-10-18/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 338.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 649221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).