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

C28H47N5O3S — CID 10744864

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCCS(=O)(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1
InChIInChI=1S/C28H47N5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-20-37(35,36)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyBVINHGIAJWVZON-UHFFFAOYSA-N
MW533.78 g/mol
LogP7.78
Rot. Bonds17

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

1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 10744864) has the molecular formula C28H47N5O3S and a molecular weight of 533.78 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea
PubChem CID10744864
Molecular FormulaC28H47N5O3S
Molecular Weight533.78 g/mol
Exact Mass533.34
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCCS(=O)(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1
InChIInChI=1S/C28H47N5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-20-37(35,36)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyBVINHGIAJWVZON-UHFFFAOYSA-N
XLogP7.78
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea (CID 10744864) is 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea is CCCCCCCCCCCCCS(=O)(=O)c1nc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n[nH]1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is BVINHGIAJWVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-20-37(35,36)28-31-26(32-33-28)30-27(34)29-25-23(21(2)3)18-17-19-24(25)22(4)5/h17-19,21-22H,6-16,20H2,1-5H3,(H3,29,30,31,32,33,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 533.78 g/mol, XLogP of 7.78, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfonyl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 10744864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).