N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C15H18N6OS — CID 110384925

IUPACN-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C15H18N6OS/c1-4-20(5-2)12-8-6-11(7-9-12)16-13(22)14-19-21-10(3)17-18-15(21)23-14/h6-9H,4-5H2,1-3H3,(H,16,22)
InChIKeyLJNIREZBQCNPMG-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.59
Rot. Bonds5

About N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110384925) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110384925
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC NameN-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C15H18N6OS/c1-4-20(5-2)12-8-6-11(7-9-12)16-13(22)14-19-21-10(3)17-18-15(21)23-14/h6-9H,4-5H2,1-3H3,(H,16,22)
InChIKeyLJNIREZBQCNPMG-UHFFFAOYSA-N
XLogP2.59
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384875
N-(3-fluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384934
N,N-diethyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384844
N-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384724
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267
N-(4-tert-butylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385253
N-ethyl-3-methyl-N-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384965
3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385100
2-N,6-N-bis[4-(diethylamino)phenyl]pyridine-2,6-dicarboxamide
CID 1019302
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110384949
5-bromo-N-[4-(diethylamino)phenyl]thiophene-2-carboxamide
CID 27229207

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110384925) is N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is CCN(CC)c1ccc(NC(=O)c2nn3c(C)nnc3s2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is LJNIREZBQCNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-4-20(5-2)12-8-6-11(7-9-12)16-13(22)14-19-21-10(3)17-18-15(21)23-14/h6-9H,4-5H2,1-3H3,(H,16,22).
What are the key properties of N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 330.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110384925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).