1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide

C20H18ClN5O4 — CID 53366300

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN5O4/c1-12-19(20(28)23-15-5-3-2-4-14(15)21)24-25-26(12)10-18(27)22-9-13-6-7-16-17(8-13)30-11-29-16/h2-8H,9-11H2,1H3,(H,22,27)(H,23,28)
InChIKeyGETZWFPRNHOKQF-UHFFFAOYSA-N
MW427.85 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366300) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID53366300
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN5O4/c1-12-19(20(28)23-15-5-3-2-4-14(15)21)24-25-26(12)10-18(27)22-9-13-6-7-16-17(8-13)30-11-29-16/h2-8H,9-11H2,1H3,(H,22,27)(H,23,28)
InChIKeyGETZWFPRNHOKQF-UHFFFAOYSA-N
XLogP2.54
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366309
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
5-(1,3-benzodioxol-5-ylmethylamino)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 109234686
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53365933
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 53366300) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is GETZWFPRNHOKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-12-19(20(28)23-15-5-3-2-4-14(15)21)24-25-26(12)10-18(27)22-9-13-6-7-16-17(8-13)30-11-29-16/h2-8H,9-11H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).