[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate

C15H12Cl2N6O3S — CID 90880226

IUPAC[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)ONC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1
InChIInChI=1S/C15H12Cl2N6O3S/c1-7-12(13(24)21-26-15(25)14-20-18-8(2)27-14)19-22-23(7)6-9-3-4-10(16)11(17)5-9/h3-5H,6H2,1-2H3,(H,21,24)
InChIKeyHPIQWAURKSVPJC-UHFFFAOYSA-N
MW427.27 g/mol
LogP2.60
Rot. Bonds4

About [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate

[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 90880226) has the molecular formula C15H12Cl2N6O3S and a molecular weight of 427.27 g/mol. Its IUPAC name is [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Name[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID90880226
Molecular FormulaC15H12Cl2N6O3S
Molecular Weight427.27 g/mol
Exact Mass426.01
IUPAC Name[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)ONC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1
InChIInChI=1S/C15H12Cl2N6O3S/c1-7-12(13(24)21-26-15(25)14-20-18-8(2)27-14)19-22-23(7)6-9-3-4-10(16)11(17)5-9/h3-5H,6H2,1-2H3,(H,21,24)
InChIKeyHPIQWAURKSVPJC-UHFFFAOYSA-N
XLogP2.60
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 121267657
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 152532478
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42606445
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
CID 59583424
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-3-methoxy-2-methylbenzoic acid
CID 135204640
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 42606327
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580

Frequently Asked Questions

What is the IUPAC name of [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 90880226) is [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate is Cc1nnc(C(=O)ONC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1.
What is the InChIKey of [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is HPIQWAURKSVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O3S/c1-7-12(13(24)21-26-15(25)14-20-18-8(2)27-14)19-22-23(7)6-9-3-4-10(16)11(17)5-9/h3-5H,6H2,1-2H3,(H,21,24).
What are the key properties of [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate?
[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 427.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino] 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 90880226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).