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

C14H17Cl2N5O — CID 51084736

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2N5O/c1-3-21-9-18-19-12(21)7-17-14(22)20(2)8-10-5-4-6-11(15)13(10)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,22)
InChIKeyLXGSMEXNYBDXJC-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.95
Rot. Bonds5

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

1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (PubChem CID 51084736) has the molecular formula C14H17Cl2N5O and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
PubChem CID51084736
Molecular FormulaC14H17Cl2N5O
Molecular Weight342.23 g/mol
Exact Mass341.08
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2N5O/c1-3-21-9-18-19-12(21)7-17-14(22)20(2)8-10-5-4-6-11(15)13(10)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,22)
InChIKeyLXGSMEXNYBDXJC-UHFFFAOYSA-N
XLogP2.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (CID 51084736) is 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is CCn1cnnc1CNC(=O)N(C)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The InChIKey is LXGSMEXNYBDXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O/c1-3-21-9-18-19-12(21)7-17-14(22)20(2)8-10-5-4-6-11(15)13(10)16/h4-6,9H,3,7-8H2,1-2H3,(H,17,22).
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea has a molecular weight of 342.23 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 51084736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).