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

C15H21N3OS — CID 889483

IUPAC5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(OCCC(C)C)cc2)n[nH]1
InChIInChI=1S/C15H21N3OS/c1-11(2)8-9-19-14-6-4-13(5-7-14)10-20-15-16-12(3)17-18-15/h4-7,11H,8-10H2,1-3H3,(H,16,17,18)
InChIKeyFFWWULKCDVVBDI-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.83
Rot. Bonds7

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

5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 889483) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID889483
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1nc(SCc2ccc(OCCC(C)C)cc2)n[nH]1
InChIInChI=1S/C15H21N3OS/c1-11(2)8-9-19-14-6-4-13(5-7-14)10-20-15-16-12(3)17-18-15/h4-7,11H,8-10H2,1-3H3,(H,16,17,18)
InChIKeyFFWWULKCDVVBDI-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 889483) is 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole is Cc1nc(SCc2ccc(OCCC(C)C)cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is FFWWULKCDVVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11(2)8-9-19-14-6-4-13(5-7-14)10-20-15-16-12(3)17-18-15/h4-7,11H,8-10H2,1-3H3,(H,16,17,18).
What are the key properties of 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 291.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(3-methylbutoxy)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 889483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).