2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C18H14ClN5OS — CID 3533997

IUPAC2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nn12
InChIInChI=1S/C18H14ClN5OS/c1-2-15-21-22-18-24(15)23-17(26-18)11-7-9-12(10-8-11)20-16(25)13-5-3-4-6-14(13)19/h3-10H,2H2,1H3,(H,20,25)
InChIKeyKKACBQZLWQSSQP-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.32
Rot. Bonds4

About 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 3533997) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID3533997
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nn12
InChIInChI=1S/C18H14ClN5OS/c1-2-15-21-22-18-24(15)23-17(26-18)11-7-9-12(10-8-11)20-16(25)13-5-3-4-6-14(13)19/h3-10H,2H2,1H3,(H,20,25)
InChIKeyKKACBQZLWQSSQP-UHFFFAOYSA-N
XLogP4.32
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
2-(4-chlorophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4665615
3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219607
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3397316
2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176822
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3942625
2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17112106
2-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3990260

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 3533997) is 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is CCc1nnc2sc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nn12.
What is the InChIKey of 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is KKACBQZLWQSSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-2-15-21-22-18-24(15)23-17(26-18)11-7-9-12(10-8-11)20-16(25)13-5-3-4-6-14(13)19/h3-10H,2H2,1H3,(H,20,25).
What are the key properties of 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 383.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 3533997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).