3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

C12H14ClN5O — CID 64512285

IUPAC3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)Nc2ccccc2Cl)n[nH]1
InChIInChI=1S/C12H14ClN5O/c1-8-14-11(17-16-8)7-18(2)12(19)15-10-6-4-3-5-9(10)13/h3-6H,7H2,1-2H3,(H,15,19)(H,14,16,17)
InChIKeyMZHBDTMYTKCZHK-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.43
Rot. Bonds3

About 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 64512285) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID64512285
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CN(C)C(=O)Nc2ccccc2Cl)n[nH]1
InChIInChI=1S/C12H14ClN5O/c1-8-14-11(17-16-8)7-18(2)12(19)15-10-6-4-3-5-9(10)13/h3-6H,7H2,1-2H3,(H,15,19)(H,14,16,17)
InChIKeyMZHBDTMYTKCZHK-UHFFFAOYSA-N
XLogP2.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
3-(2-chlorophenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47278023
3-tert-butyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 64512274
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64512958
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
1-[(3-bromophenyl)methyl]-3-(2-chlorophenyl)-1-methylurea
CID 60969760
2-(3-chlorophenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64510602
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743
N-methyl-2-[2-(methylamino)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 104547974
3-(3-chloro-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 64512552

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 64512285) is 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CN(C)C(=O)Nc2ccccc2Cl)n[nH]1.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is MZHBDTMYTKCZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-14-11(17-16-8)7-18(2)12(19)15-10-6-4-3-5-9(10)13/h3-6H,7H2,1-2H3,(H,15,19)(H,14,16,17).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
3-(2-chlorophenyl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 279.73 g/mol, XLogP of 2.43, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 64512285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).