1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea

C13H16ClN5O — CID 46986302

IUPAC1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-3-19-9-15-12(17-19)16-13(20)18(2)8-10-6-4-5-7-11(10)14/h4-7,9H,3,8H2,1-2H3,(H,16,17,20)
InChIKeyYREHONUKHAEFBG-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.62
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea

1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea (PubChem CID 46986302) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
PubChem CID46986302
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
SMILESCCn1cnc(NC(=O)N(C)Cc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-3-19-9-15-12(17-19)16-13(20)18(2)8-10-6-4-5-7-11(10)14/h4-7,9H,3,8H2,1-2H3,(H,16,17,20)
InChIKeyYREHONUKHAEFBG-UHFFFAOYSA-N
XLogP2.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 46982263
3-(1-ethyl-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 46988695
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 46992212
3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 46986444
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
1-[(2-chlorophenyl)methyl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47125477
ethyl 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetate
CID 47103192
N-[(2-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685447
1-[(2-chlorophenyl)methyl]-3-(1-cyclopropylpiperidin-4-yl)-1-methylurea
CID 87003177
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
2-(3-amino-1,2,4-triazol-1-yl)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 61113902

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea (CID 46986302) is 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea is CCn1cnc(NC(=O)N(C)Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea?
The InChIKey is YREHONUKHAEFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-3-19-9-15-12(17-19)16-13(20)18(2)8-10-6-4-5-7-11(10)14/h4-7,9H,3,8H2,1-2H3,(H,16,17,20).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea?
1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea has a molecular weight of 293.76 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea is sourced from PubChem (CID 46986302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).