1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

C30H49N5O2S — CID 10626346

IUPAC1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCCCCSc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1C(C)=O
InChIInChI=1S/C30H49N5O2S/c1-7-8-9-10-11-12-13-14-15-16-17-21-38-30-34-33-28(35(30)24(6)36)32-29(37)31-27-25(22(2)3)19-18-20-26(27)23(4)5/h18-20,22-23H,7-17,21H2,1-6H3,(H2,31,32,33,37)
InChIKeySCZADDSZHZAKHC-UHFFFAOYSA-N
MW543.82 g/mol
LogP9.23
Rot. Bonds17

About 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10626346) has the molecular formula C30H49N5O2S and a molecular weight of 543.82 g/mol. Its IUPAC name is 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10626346
Molecular FormulaC30H49N5O2S
Molecular Weight543.82 g/mol
Exact Mass543.36
IUPAC Name1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCCCCSc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1C(C)=O
InChIInChI=1S/C30H49N5O2S/c1-7-8-9-10-11-12-13-14-15-16-17-21-38-30-34-33-28(35(30)24(6)36)32-29(37)31-27-25(22(2)3)19-18-20-26(27)23(4)5/h18-20,22-23H,7-17,21H2,1-6H3,(H2,31,32,33,37)
InChIKeySCZADDSZHZAKHC-UHFFFAOYSA-N
XLogP9.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9467462
1-(2,6-Diisopropyl-phenyl)-3-(5-tridecylsulfanyl-4H-[1,2,4]triazol-3-yl)-urea
CID 10505605
N-(2-Ethyl-6-methyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648314
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,6-Diethyl-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645927
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2416500
1-(2,6-Diisopropyl-phenyl)-3-[5-(tridecane-1-sulfinyl)-4H-[1,2,4]triazol-3-yl]-urea
CID 10625730
N-(2,6-Diethyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651274
1-(2,6-Diisopropyl-phenyl)-3-[5-(tridecane-1-sulfonyl)-4H-[1,2,4]triazol-3-yl]-urea
CID 10744864
N-(4-Butylphenyl)-2-({5-methyl-7-oxo-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436955
3-amino-N-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489727
N-(2-methyl-6-propan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2343479

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10626346) is 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCCCCCCSc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1C(C)=O.
What is the InChIKey of 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is SCZADDSZHZAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O2S/c1-7-8-9-10-11-12-13-14-15-16-17-21-38-30-34-33-28(35(30)24(6)36)32-29(37)31-27-25(22(2)3)19-18-20-26(27)23(4)5/h18-20,22-23H,7-17,21H2,1-6H3,(H2,31,32,33,37).
What are the key properties of 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 543.82 g/mol, XLogP of 9.23, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-tridecylsulfanyl-1,2,4-triazol-3-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10626346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).