3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea

C14H19N5O — CID 46982263

IUPAC3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccccc2C)n1
InChIInChI=1S/C14H19N5O/c1-4-19-10-15-13(17-19)16-14(20)18(3)9-12-8-6-5-7-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,16,17,20)
InChIKeyRRQSRAPLZUJFCB-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.27
Rot. Bonds4

About 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea (PubChem CID 46982263) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
PubChem CID46982263
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccccc2C)n1
InChIInChI=1S/C14H19N5O/c1-4-19-10-15-13(17-19)16-14(20)18(3)9-12-8-6-5-7-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,16,17,20)
InChIKeyRRQSRAPLZUJFCB-UHFFFAOYSA-N
XLogP2.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The IUPAC name of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea (CID 46982263) is 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea.
What is the SMILES notation for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The canonical SMILES for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea is CCn1cnc(NC(=O)N(C)Cc2ccccc2C)n1.
What is the InChIKey of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
The InChIKey is RRQSRAPLZUJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-4-19-10-15-13(17-19)16-14(20)18(3)9-12-8-6-5-7-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,16,17,20).
What are the key properties of 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea?
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea has a molecular weight of 273.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea is sourced from PubChem (CID 46982263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).