1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C15H21N5O2 — CID 111119606

IUPAC1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCc1ccccc1C(O)CNC(=O)NC(C)Cn1cncn1
InChIInChI=1S/C15H21N5O2/c1-11-5-3-4-6-13(11)14(21)7-17-15(22)19-12(2)8-20-10-16-9-18-20/h3-6,9-10,12,14,21H,7-8H2,1-2H3,(H2,17,19,22)
InChIKeyPDZBYTHCNNZAIS-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.01
Rot. Bonds6

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

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 111119606) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID111119606
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCc1ccccc1C(O)CNC(=O)NC(C)Cn1cncn1
InChIInChI=1S/C15H21N5O2/c1-11-5-3-4-6-13(11)14(21)7-17-15(22)19-12(2)8-20-10-16-9-18-20/h3-6,9-10,12,14,21H,7-8H2,1-2H3,(H2,17,19,22)
InChIKeyPDZBYTHCNNZAIS-UHFFFAOYSA-N
XLogP1.01
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 111120044
2-methyl-N-[3-oxo-3-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]propyl]benzamide
CID 60518268
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
1-(4-ethylsulfanylbutan-2-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111483088
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylpentan-2-yl)urea
CID 111119587
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 86992604
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111455045
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111483103

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 111119606) is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is Cc1ccccc1C(O)CNC(=O)NC(C)Cn1cncn1.
What is the InChIKey of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is PDZBYTHCNNZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-11-5-3-4-6-13(11)14(21)7-17-15(22)19-12(2)8-20-10-16-9-18-20/h3-6,9-10,12,14,21H,7-8H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 303.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 111119606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).