3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea

C11H12ClN5O — CID 64512474

IUPAC3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClN5O/c1-17(6-10-13-7-14-16-10)11(18)15-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16)
InChIKeyLWFGHLKVCOIIOF-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.12
Rot. Bonds3

About 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea

3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 64512474) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID64512474
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClN5O/c1-17(6-10-13-7-14-16-10)11(18)15-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16)
InChIKeyLWFGHLKVCOIIOF-UHFFFAOYSA-N
XLogP2.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 64512285
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64517704
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
2-anilino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64517287
3-(2-chlorophenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47278023
1-methyl-3-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
CID 116508876
1-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-1-methylurea
CID 60969760
4-chloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-2-carboxamide
CID 64511871
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 64512474) is 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea is CN(Cc1ncn[nH]1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is LWFGHLKVCOIIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-17(6-10-13-7-14-16-10)11(18)15-9-5-3-2-4-8(9)12/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea?
3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 265.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 64512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).