1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

C17H25N5O2 — CID 71869842

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCc1cccc(-n2cncn2)c1
InChIInChI=1S/C17H25N5O2/c1-13(23)8-17(2,3)10-20-16(24)19-9-14-5-4-6-15(7-14)22-12-18-11-21-22/h4-7,11-13,23H,8-10H2,1-3H3,(H2,19,20,24)
InChIKeyCJIVTGBLBDBQRC-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.86
Rot. Bonds7

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 71869842) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID71869842
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NCc1cccc(-n2cncn2)c1
InChIInChI=1S/C17H25N5O2/c1-13(23)8-17(2,3)10-20-16(24)19-9-14-5-4-6-15(7-14)22-12-18-11-21-22/h4-7,11-13,23H,8-10H2,1-3H3,(H2,19,20,24)
InChIKeyCJIVTGBLBDBQRC-UHFFFAOYSA-N
XLogP1.86
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 71869842) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is CC(O)CC(C)(C)CNC(=O)NCc1cccc(-n2cncn2)c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is CJIVTGBLBDBQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13(23)8-17(2,3)10-20-16(24)19-9-14-5-4-6-15(7-14)22-12-18-11-21-22/h4-7,11-13,23H,8-10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 71869842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).