1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea

C17H23N5O — CID 167186670

IUPAC1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C(CC2CCC2)c2nncn2C)c1
InChIInChI=1S/C17H23N5O/c1-18-17(23)20-14-8-4-7-13(10-14)15(9-12-5-3-6-12)16-21-19-11-22(16)2/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H2,18,20,23)
InChIKeyILEDFTOVQYLRCC-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.89
Rot. Bonds5

About 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea

1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea (PubChem CID 167186670) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea
PubChem CID167186670
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C(CC2CCC2)c2nncn2C)c1
InChIInChI=1S/C17H23N5O/c1-18-17(23)20-14-8-4-7-13(10-14)15(9-12-5-3-6-12)16-21-19-11-22(16)2/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H2,18,20,23)
InChIKeyILEDFTOVQYLRCC-UHFFFAOYSA-N
XLogP2.89
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea?
The IUPAC name of 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea (CID 167186670) is 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea is CNC(=O)Nc1cccc(C(CC2CCC2)c2nncn2C)c1.
What is the InChIKey of 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea?
The InChIKey is ILEDFTOVQYLRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-18-17(23)20-14-8-4-7-13(10-14)15(9-12-5-3-6-12)16-21-19-11-22(16)2/h4,7-8,10-12,15H,3,5-6,9H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea?
1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea has a molecular weight of 313.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-3-methylurea is sourced from PubChem (CID 167186670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).