3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea

C17H25N5O2 — CID 71973165

IUPAC3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)N(C)CCC(C)O)c2)n1
InChIInChI=1S/C17H25N5O2/c1-12(23)8-9-21(4)17(24)19-16-7-5-6-15(10-16)11-22-14(3)18-13(2)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24)
InChIKeyXCXGFKORPJBPBJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.18
Rot. Bonds6

About 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea

3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 71973165) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea
PubChem CID71973165
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1nc(C)n(Cc2cccc(NC(=O)N(C)CCC(C)O)c2)n1
InChIInChI=1S/C17H25N5O2/c1-12(23)8-9-21(4)17(24)19-16-7-5-6-15(10-16)11-22-14(3)18-13(2)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24)
InChIKeyXCXGFKORPJBPBJ-UHFFFAOYSA-N
XLogP2.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea (CID 71973165) is 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea is Cc1nc(C)n(Cc2cccc(NC(=O)N(C)CCC(C)O)c2)n1.
What is the InChIKey of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is XCXGFKORPJBPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(23)8-9-21(4)17(24)19-16-7-5-6-15(10-16)11-22-14(3)18-13(2)20-22/h5-7,10,12,23H,8-9,11H2,1-4H3,(H,19,24).
What are the key properties of 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea?
3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 331.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 71973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).