1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C14H27N5O2 — CID 111455045

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NC(C)Cn1cncn1
InChIInChI=1S/C14H27N5O2/c1-11(2)5-6-14(4,21)8-16-13(20)18-12(3)7-19-10-15-9-17-19/h9-12,21H,5-8H2,1-4H3,(H2,16,18,20)
InChIKeyPGKBHNWJAJFJLW-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.15
Rot. Bonds8

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 111455045) has the molecular formula C14H27N5O2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID111455045
Molecular FormulaC14H27N5O2
Molecular Weight297.40 g/mol
Exact Mass297.22
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)NC(C)Cn1cncn1
InChIInChI=1S/C14H27N5O2/c1-11(2)5-6-14(4,21)8-16-13(20)18-12(3)7-19-10-15-9-17-19/h9-12,21H,5-8H2,1-4H3,(H2,16,18,20)
InChIKeyPGKBHNWJAJFJLW-UHFFFAOYSA-N
XLogP1.15
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-2,5-dimethylhexyl)-3-(1-methylsulfanylpropan-2-yl)urea
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1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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1-(1-hydroxybutan-2-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
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N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
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N-(2-hydroxy-2,4-dimethylpentyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66181091
1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 167936917
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N-propan-2-yl-2-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]amino]acetamide
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1-[2-(2,5-difluorophenyl)ethyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524278
1-[2-(2,5-difluorophenyl)ethyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 96524279
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 111455045) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CC(C)CCC(C)(O)CNC(=O)NC(C)Cn1cncn1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is PGKBHNWJAJFJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2/c1-11(2)5-6-14(4,21)8-16-13(20)18-12(3)7-19-10-15-9-17-19/h9-12,21H,5-8H2,1-4H3,(H2,16,18,20).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 297.40 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 111455045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).