4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

C13H11Cl2N5O — CID 50952916

IUPAC4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N5O/c14-10-2-1-9(11(15)5-10)6-20-12(17-18-13(20)21)7-19-4-3-16-8-19/h1-5,8H,6-7H2,(H,18,21)
InChIKeyYVCOYXBYGRWVRB-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.17
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50952916) has the molecular formula C13H11Cl2N5O and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50952916
Molecular FormulaC13H11Cl2N5O
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N5O/c14-10-2-1-9(11(15)5-10)6-20-12(17-18-13(20)21)7-19-4-3-16-8-19/h1-5,8H,6-7H2,(H,18,21)
InChIKeyYVCOYXBYGRWVRB-UHFFFAOYSA-N
XLogP2.17
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50952916) is 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cn2ccnc2)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YVCOYXBYGRWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O/c14-10-2-1-9(11(15)5-10)6-20-12(17-18-13(20)21)7-19-4-3-16-8-19/h1-5,8H,6-7H2,(H,18,21).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 324.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50952916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).