1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

C13H17N5OS — CID 6489501

IUPAC1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCSc1nnc(CNC(=O)NCc2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20-2)9-15-12(19)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15,19)
InChIKeyFWXCJWJMYZZPSH-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.54
Rot. Bonds5

About 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 6489501) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID6489501
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCSc1nnc(CNC(=O)NCc2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20-2)9-15-12(19)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15,19)
InChIKeyFWXCJWJMYZZPSH-UHFFFAOYSA-N
XLogP1.54
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (CID 6489501) is 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is CSc1nnc(CNC(=O)NCc2ccccc2)n1C.
What is the InChIKey of 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is FWXCJWJMYZZPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-18-11(16-17-13(18)20-2)9-15-12(19)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,14,15,19).
What are the key properties of 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 291.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 6489501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).