1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C16H21N3OS — CID 2743441

IUPAC1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCCCCc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-3-4-5-6-13-7-9-14(10-8-13)15-17-16(19-18-15)21-11-12(2)20/h7-10H,3-6,11H2,1-2H3,(H,17,18,19)
InChIKeyITTJCYMRJUDRNM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.89
Rot. Bonds8

About 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 2743441) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID2743441
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCCCCc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1
InChIInChI=1S/C16H21N3OS/c1-3-4-5-6-13-7-9-14(10-8-13)15-17-16(19-18-15)21-11-12(2)20/h7-10H,3-6,11H2,1-2H3,(H,17,18,19)
InChIKeyITTJCYMRJUDRNM-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.89
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 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 2743441) is 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCCCCc1ccc(-c2nc(SCC(C)=O)n[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ITTJCYMRJUDRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-4-5-6-13-7-9-14(10-8-13)15-17-16(19-18-15)21-11-12(2)20/h7-10H,3-6,11H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 303.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2743441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).