1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C16H16N6O2 — CID 99707724

IUPAC1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCON(Cc1ccccc1)C(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C16H16N6O2/c1-24-22(10-13-6-3-2-4-7-13)16(23)20-14-8-5-9-18-15(14)21-12-17-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,23)
InChIKeyAEGZOTJXXDDWSY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.26
Rot. Bonds5

About 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 99707724) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID99707724
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCON(Cc1ccccc1)C(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C16H16N6O2/c1-24-22(10-13-6-3-2-4-7-13)16(23)20-14-8-5-9-18-15(14)21-12-17-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,23)
InChIKeyAEGZOTJXXDDWSY-UHFFFAOYSA-N
XLogP2.26
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 62046673
2-[benzenesulfonyl(methyl)amino]-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 47083800
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
CID 61167729
N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167508
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide;dihydrochloride
CID 119859600
4-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide
CID 81087312
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204
N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51098013
4-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 51983091
1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
CID 60616709
1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55799784
N-[(4-ethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166356

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 99707724) is 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is CON(Cc1ccccc1)C(=O)Nc1cccnc1-n1cncn1.
What is the InChIKey of 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is AEGZOTJXXDDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-24-22(10-13-6-3-2-4-7-13)16(23)20-14-8-5-9-18-15(14)21-12-17-11-19-21/h2-9,11-12H,10H2,1H3,(H,20,23).
What are the key properties of 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 324.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methoxy-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 99707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).