5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide

C24H19ClN6OS2 — CID 17114051

IUPAC5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nn12
InChIInChI=1S/C24H19ClN6OS2/c1-2-20-28-29-24-31(20)30-22(34-24)15-11-9-14(10-12-15)13-26-23(33)27-21(32)18-7-3-6-17-16(18)5-4-8-19(17)25/h3-12H,2,13H2,1H3,(H2,26,27,32,33)
InChIKeyOIGOPJMTIMATDY-UHFFFAOYSA-N
MW507.04 g/mol
LogP5.03
Rot. Bonds5

About 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide (PubChem CID 17114051) has the molecular formula C24H19ClN6OS2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
PubChem CID17114051
Molecular FormulaC24H19ClN6OS2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC Name5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nn12
InChIInChI=1S/C24H19ClN6OS2/c1-2-20-28-29-24-31(20)30-22(34-24)15-11-9-14(10-12-15)13-26-23(33)27-21(32)18-7-3-6-17-16(18)5-4-8-19(17)25/h3-12H,2,13H2,1H3,(H2,26,27,32,33)
InChIKeyOIGOPJMTIMATDY-UHFFFAOYSA-N
XLogP5.03
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-1-benzofuran-2-carboxamide
CID 17103122
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102939
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
CID 17314266
5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314215
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
CID 50811060
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314369
5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 17018517

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide is CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc5c(Cl)cccc45)cc3)nn12.
What is the InChIKey of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
The InChIKey is OIGOPJMTIMATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6OS2/c1-2-20-28-29-24-31(20)30-22(34-24)15-11-9-14(10-12-15)13-26-23(33)27-21(32)18-7-3-6-17-16(18)5-4-8-19(17)25/h3-12H,2,13H2,1H3,(H2,26,27,32,33).
What are the key properties of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).