1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C13H17N5O2S — CID 118776637

IUPAC1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCCSc2cn[nH]n2)c(C)c1
InChIInChI=1S/C13H17N5O2S/c1-9-7-10(20-2)3-4-11(9)16-13(19)14-5-6-21-12-8-15-18-17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)(H,15,17,18)
InChIKeyYUMYKVOAMYPIOC-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.04
Rot. Bonds6

About 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 118776637) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID118776637
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCCSc2cn[nH]n2)c(C)c1
InChIInChI=1S/C13H17N5O2S/c1-9-7-10(20-2)3-4-11(9)16-13(19)14-5-6-21-12-8-15-18-17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)(H,15,17,18)
InChIKeyYUMYKVOAMYPIOC-UHFFFAOYSA-N
XLogP2.04
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.04
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-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 118776637) is 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is COc1ccc(NC(=O)NCCSc2cn[nH]n2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is YUMYKVOAMYPIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9-7-10(20-2)3-4-11(9)16-13(19)14-5-6-21-12-8-15-18-17-12/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)(H,15,17,18).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 307.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 118776637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).