6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

C23H22Cl2N4O2 — CID 54579982

IUPAC6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-17-6-3-15(4-7-17)5-10-21-26-27-22(29(21)12-16-1-2-16)13-28-19-11-18(25)8-9-20(19)31-14-23(28)30/h3-4,6-9,11,16H,1-2,5,10,12-14H2
InChIKeyRZYLDYWPHJNGJP-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.71
Rot. Bonds7

About 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one

6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 54579982) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID54579982
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-17-6-3-15(4-7-17)5-10-21-26-27-22(29(21)12-16-1-2-16)13-28-19-11-18(25)8-9-20(19)31-14-23(28)30/h3-4,6-9,11,16H,1-2,5,10,12-14H2
InChIKeyRZYLDYWPHJNGJP-UHFFFAOYSA-N
XLogP4.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one 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 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one (CID 54579982) is 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1.
What is the InChIKey of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is RZYLDYWPHJNGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c24-17-6-3-15(4-7-17)5-10-21-26-27-22(29(21)12-16-1-2-16)13-28-19-11-18(25)8-9-20(19)31-14-23(28)30/h3-4,6-9,11,16H,1-2,5,10,12-14H2.
What are the key properties of 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 457.36 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[2-(4-chlorophenyl)ethyl]-4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54579982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).