methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate

C19H15Cl2N5O4 — CID 15065236

IUPACmethyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
InChIInChI=1S/C19H15Cl2N5O4/c1-30-19(29)11-4-2-10(3-5-11)16(27)14-12(20)6-9(7-13(14)21)8-26-17(22)15(18(23)28)24-25-26/h2-7H,8,22H2,1H3,(H2,23,28)
InChIKeyNPTSNQYQIRQZFS-UHFFFAOYSA-N
MW448.27 g/mol
LogP2.33
Rot. Bonds6

About methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate

methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate (PubChem CID 15065236) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
PubChem CID15065236
Molecular FormulaC19H15Cl2N5O4
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Namemethyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
InChIInChI=1S/C19H15Cl2N5O4/c1-30-19(29)11-4-2-10(3-5-11)16(27)14-12(20)6-9(7-13(14)21)8-26-17(22)15(18(23)28)24-25-26/h2-7H,8,22H2,1H3,(H2,23,28)
InChIKeyNPTSNQYQIRQZFS-UHFFFAOYSA-N
XLogP2.33
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate?
The IUPAC name of methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate (CID 15065236) is methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate?
The canonical SMILES for methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate is COC(=O)c1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1.
What is the InChIKey of methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate?
The InChIKey is NPTSNQYQIRQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c1-30-19(29)11-4-2-10(3-5-11)16(27)14-12(20)6-9(7-13(14)21)8-26-17(22)15(18(23)28)24-25-26/h2-7H,8,22H2,1H3,(H2,23,28).
What are the key properties of methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate?
methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate has a molecular weight of 448.27 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-amino-4-carbamoyltriazol-1-yl)methyl]-2,6-dichlorobenzoyl]benzoate is sourced from PubChem (CID 15065236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).