1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea

C11H13N5O — CID 107653962

IUPAC1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-8-13-10(16-15-8)14-11(17)12-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyZCSXJKSTJFPTIY-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.43
Rot. Bonds3

About 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea

1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 107653962) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
PubChem CID107653962
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCc2ccccc2)n[nH]1
InChIInChI=1S/C11H13N5O/c1-8-13-10(16-15-8)14-11(17)12-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,12,13,14,15,16,17)
InChIKeyZCSXJKSTJFPTIY-UHFFFAOYSA-N
XLogP1.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[4-(4-methylphenyl)-6-phenylpyrimidin-2-yl]urea
CID 177386987
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
CID 113431532
1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
CID 4885272
1-benzyl-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 103720486
2-(2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927640
1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]urea
CID 31105006
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 110472728
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
1-benzyl-3-methylurea;ethane
CID 90763782
1-benzyl-3-[3-(5-methylimidazol-1-yl)-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]urea
CID 143466250

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea (CID 107653962) is 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea is Cc1nc(NC(=O)NCc2ccccc2)n[nH]1.
What is the InChIKey of 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is ZCSXJKSTJFPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-8-13-10(16-15-8)14-11(17)12-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,12,13,14,15,16,17).
What are the key properties of 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea?
1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 231.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 107653962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).