5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

C13H17N3OS — CID 572406

IUPAC5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H17N3OS/c1-2-3-8-17-12-6-4-11(5-7-12)9-18-13-14-10-15-16-13/h4-7,10H,2-3,8-9H2,1H3,(H,14,15,16)
InChIKeyUNVBOYKNALYIGJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.28
Rot. Bonds7

About 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 572406) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID572406
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H17N3OS/c1-2-3-8-17-12-6-4-11(5-7-12)9-18-13-14-10-15-16-13/h4-7,10H,2-3,8-9H2,1H3,(H,14,15,16)
InChIKeyUNVBOYKNALYIGJ-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 572406) is 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CCCCOc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is UNVBOYKNALYIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-3-8-17-12-6-4-11(5-7-12)9-18-13-14-10-15-16-13/h4-7,10H,2-3,8-9H2,1H3,(H,14,15,16).
What are the key properties of 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 572406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).