8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione

C17H13ClN4O3 — CID 57196289

IUPAC8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione
SMILESCOc1ccccc1N1C(=O)Cc2n[nH]c(=O)n2-c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN4O3/c1-25-14-5-3-2-4-12(14)21-13-8-10(18)6-7-11(13)22-15(9-16(21)23)19-20-17(22)24/h2-8H,9H2,1H3,(H,20,24)
InChIKeyITPIYQGNWCCTPV-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.44
Rot. Bonds2

About 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione

8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione (PubChem CID 57196289) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione.

Molecular Properties

Compound Name8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione
PubChem CID57196289
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione
SMILESCOc1ccccc1N1C(=O)Cc2n[nH]c(=O)n2-c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN4O3/c1-25-14-5-3-2-4-12(14)21-13-8-10(18)6-7-11(13)22-15(9-16(21)23)19-20-17(22)24/h2-8H,9H2,1H3,(H,20,24)
InChIKeyITPIYQGNWCCTPV-UHFFFAOYSA-N
XLogP2.44
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methoxy-6-phenyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1,5-dione
CID 57261541
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CID 43995729
1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380841
4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 50983107
4-(2-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 17233930
5-chloro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10597866
3-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568882
1-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione
CID 3152007
(3R)-1-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydroindol-1-yl)pyrrolidine-2,5-dione
CID 1078959
7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152730
3-(2,4-dichlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110568879
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione?
The IUPAC name of 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione (CID 57196289) is 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione.
What is the SMILES notation for 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione?
The canonical SMILES for 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione is COc1ccccc1N1C(=O)Cc2n[nH]c(=O)n2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione?
The InChIKey is ITPIYQGNWCCTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-25-14-5-3-2-4-12(14)21-13-8-10(18)6-7-11(13)22-15(9-16(21)23)19-20-17(22)24/h2-8H,9H2,1H3,(H,20,24).
What are the key properties of 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione?
8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione has a molecular weight of 356.77 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione is sourced from PubChem (CID 57196289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).