1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea

C15H21N5O3 — CID 10519663

IUPAC1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea
SMILESCCOC(CNC(=O)Nc1ccc(-n2ccnn2)cc1)OCC
InChIInChI=1S/C15H21N5O3/c1-3-22-14(23-4-2)11-16-15(21)18-12-5-7-13(8-6-12)20-10-9-17-19-20/h5-10,14H,3-4,11H2,1-2H3,(H2,16,18,21)
InChIKeyCLTOWDAFKXYPCI-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.79
Rot. Bonds8

About 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea

1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea (PubChem CID 10519663) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea
PubChem CID10519663
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea
SMILESCCOC(CNC(=O)Nc1ccc(-n2ccnn2)cc1)OCC
InChIInChI=1S/C15H21N5O3/c1-3-22-14(23-4-2)11-16-15(21)18-12-5-7-13(8-6-12)20-10-9-17-19-20/h5-10,14H,3-4,11H2,1-2H3,(H2,16,18,21)
InChIKeyCLTOWDAFKXYPCI-UHFFFAOYSA-N
XLogP1.79
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-[4-(triazol-1-yl)phenyl]urea
CID 86790045
1-[1-(2-methylpropyl)pyrazol-4-yl]-3-[4-(triazol-1-yl)phenyl]urea
CID 71861224
1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895659
tert-butyl N-[4-(triazol-1-yl)phenyl]carbamate
CID 67962185
N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
CID 86787554
1-(2-hydroxypropyl)-1-propan-2-yl-3-[4-(triazol-1-yl)phenyl]urea
CID 111969731
1-(2-ethoxypropyl)-3-(4-methylphenyl)urea
CID 121261528
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
dimethyl (E)-2-[4-(triazol-1-yl)anilino]but-2-enedioate
CID 168566804
1-(2,2-dimethoxyethyl)-3-(4-ethoxyphenyl)urea
CID 3823271
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119311201
1-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[4-(triazol-1-yl)phenyl]urea
CID 99708845

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea (CID 10519663) is 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea is CCOC(CNC(=O)Nc1ccc(-n2ccnn2)cc1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea?
The InChIKey is CLTOWDAFKXYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-3-22-14(23-4-2)11-16-15(21)18-12-5-7-13(8-6-12)20-10-9-17-19-20/h5-10,14H,3-4,11H2,1-2H3,(H2,16,18,21).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea?
1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea has a molecular weight of 319.37 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea is sourced from PubChem (CID 10519663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).