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

C17H25N5O — CID 71924348

IUPAC1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1cccc(C(NC(=O)NCc2ncnn2C)C(C)(C)C)c1
InChIInChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23)
InChIKeyDQLPVGNCXLVAQH-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.71
Rot. Bonds4

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

1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71924348) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71924348
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1cccc(C(NC(=O)NCc2ncnn2C)C(C)(C)C)c1
InChIInChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23)
InChIKeyDQLPVGNCXLVAQH-UHFFFAOYSA-N
XLogP2.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71924348) is 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is Cc1cccc(C(NC(=O)NCc2ncnn2C)C(C)(C)C)c1.
What is the InChIKey of 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is DQLPVGNCXLVAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-7-6-8-13(9-12)15(17(2,3)4)21-16(23)18-10-14-19-11-20-22(14)5/h6-9,11,15H,10H2,1-5H3,(H2,18,21,23).
What are the key properties of 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 315.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-1-(3-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71924348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).