1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C17H17ClN6O — CID 55799784

IUPAC1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C17H17ClN6O/c1-23(10-13-4-2-6-15(18)8-13)17(25)21-9-14-5-3-7-20-16(14)24-12-19-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,21,25)
InChIKeyHEZPNRXLKBJALI-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.66
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 55799784) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID55799784
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCc1cccnc1-n1cncn1
InChIInChI=1S/C17H17ClN6O/c1-23(10-13-4-2-6-15(18)8-13)17(25)21-9-14-5-3-7-20-16(14)24-12-19-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,21,25)
InChIKeyHEZPNRXLKBJALI-UHFFFAOYSA-N
XLogP2.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

6-chloro-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]quinoline-3-carboxamide
CID 47036764
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
2-methyl-5-methylsulfonyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 55721134
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
2-propyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 50973850
3-(piperidin-1-ylmethyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 155951667
(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
CID 96559151
3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 56822123
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-2-carboxamide
CID 78878591

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 55799784) is 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is CN(Cc1cccc(Cl)c1)C(=O)NCc1cccnc1-n1cncn1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is HEZPNRXLKBJALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-23(10-13-4-2-6-15(18)8-13)17(25)21-9-14-5-3-7-20-16(14)24-12-19-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,21,25).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 356.82 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55799784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).