5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole

C15H18Cl2N4O — CID 90026187

IUPAC5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole
SMILESCOc1ccc(Cn2nc(N3CCCC3)nc2C(Cl)Cl)cc1
InChIInChI=1S/C15H18Cl2N4O/c1-22-12-6-4-11(5-7-12)10-21-14(13(16)17)18-15(19-21)20-8-2-3-9-20/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDLTYMWZLKTZXKE-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.41
Rot. Bonds5

About 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole

5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole (PubChem CID 90026187) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole
PubChem CID90026187
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC Name5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole
SMILESCOc1ccc(Cn2nc(N3CCCC3)nc2C(Cl)Cl)cc1
InChIInChI=1S/C15H18Cl2N4O/c1-22-12-6-4-11(5-7-12)10-21-14(13(16)17)18-15(19-21)20-8-2-3-9-20/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDLTYMWZLKTZXKE-UHFFFAOYSA-N
XLogP3.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
3-bromo-5-(1-fluoro-2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 167408360
4-[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]morpholine
CID 141410963
5-chloro-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 75424158
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
2-chloro-4-(4-methoxyphenoxy)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 62868780
1-(4-methoxyphenyl)piperidine
CID 10130315
9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544169
4-[3-(4-methoxyphenyl)propyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 143533585
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine
CID 1446788

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole?
The IUPAC name of 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole (CID 90026187) is 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole.
What is the SMILES notation for 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole?
The canonical SMILES for 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole is COc1ccc(Cn2nc(N3CCCC3)nc2C(Cl)Cl)cc1.
What is the InChIKey of 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole?
The InChIKey is DLTYMWZLKTZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O/c1-22-12-6-4-11(5-7-12)10-21-14(13(16)17)18-15(19-21)20-8-2-3-9-20/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole?
5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole has a molecular weight of 341.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole is sourced from PubChem (CID 90026187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).