1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea

C15H21ClN6O — CID 100752449

IUPAC1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(C)C[C@H](NC(=O)NCc1ncn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN6O/c1-21(2)9-13(11-4-6-12(16)7-5-11)19-15(23)17-8-14-18-10-22(3)20-14/h4-7,10,13H,8-9H2,1-3H3,(H2,17,19,23)/t13-/m0/s1
InChIKeyWXGSKYIXOKKZRO-ZDUSSCGKSA-N
MW336.83 g/mol
LogP1.57
Rot. Bonds6

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

1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 100752449) has the molecular formula C15H21ClN6O and a molecular weight of 336.83 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID100752449
Molecular FormulaC15H21ClN6O
Molecular Weight336.83 g/mol
Exact Mass336.15
IUPAC Name1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCN(C)C[C@H](NC(=O)NCc1ncn(C)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN6O/c1-21(2)9-13(11-4-6-12(16)7-5-11)19-15(23)17-8-14-18-10-22(3)20-14/h4-7,10,13H,8-9H2,1-3H3,(H2,17,19,23)/t13-/m0/s1
InChIKeyWXGSKYIXOKKZRO-ZDUSSCGKSA-N
XLogP1.57
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 100751884
1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]urea
CID 124852743
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-pyrimidin-4-ylurea
CID 125141657
1-[1-(4-chlorophenyl)ethyl]-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 78881674
N-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]furan-3-carboxamide
CID 124872786
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
CID 167941647
1-ethyl-1-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103885543
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 122147436
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 100752449) is 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea is CN(C)C[C@H](NC(=O)NCc1ncn(C)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WXGSKYIXOKKZRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21ClN6O/c1-21(2)9-13(11-4-6-12(16)7-5-11)19-15(23)17-8-14-18-10-22(3)20-14/h4-7,10,13H,8-9H2,1-3H3,(H2,17,19,23)/t13-/m0/s1.
What are the key properties of 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 336.83 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 100752449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).