3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C16H23N3OS — CID 4857536

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(C(C)(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C16H23N3OS/c1-5-10-19-14(20)17-18-15(19)21-11-12-6-8-13(9-7-12)16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,20)
InChIKeyKKPRJJSLDZQCNH-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.57
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 4857536) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID4857536
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(C(C)(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C16H23N3OS/c1-5-10-19-14(20)17-18-15(19)21-11-12-6-8-13(9-7-12)16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,20)
InChIKeyKKPRJJSLDZQCNH-UHFFFAOYSA-N
XLogP3.57
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 4857536) is 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(C(C)(C)C)cc2)n[nH]c1=O.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KKPRJJSLDZQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-5-10-19-14(20)17-18-15(19)21-11-12-6-8-13(9-7-12)16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,20).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 4857536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).