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

C28H47N5OS — CID 10505605

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea
SMILESCCCCCCCCCCCCCSc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H47N5OS/c1-6-7-8-9-10-11-12-13-14-15-16-20-35-28-31-26(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)
InChIKeyXMOXRGHOOOIJLC-UHFFFAOYSA-N
MW501.79 g/mol
LogP9.10
Rot. Bonds17

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

1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea (PubChem CID 10505605) has the molecular formula C28H47N5OS and a molecular weight of 501.79 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea
PubChem CID10505605
Molecular FormulaC28H47N5OS
Molecular Weight501.79 g/mol
Exact Mass501.35
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea
SMILESCCCCCCCCCCCCCSc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C28H47N5OS/c1-6-7-8-9-10-11-12-13-14-15-16-20-35-28-31-26(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)
InChIKeyXMOXRGHOOOIJLC-UHFFFAOYSA-N
XLogP9.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.79
LogP ≤ 59.10
H-Bond Donors ≤ 53
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-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea (CID 10505605) is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea is CCCCCCCCCCCCCSc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea?
The InChIKey is XMOXRGHOOOIJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5OS/c1-6-7-8-9-10-11-12-13-14-15-16-20-35-28-31-26(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-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea has a molecular weight of 501.79 g/mol, XLogP of 9.10, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecylsulfanyl-1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 10505605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).