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

C16H13Cl2N5O3S — CID 42605983

IUPACmethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1
InChIInChI=1S/C16H13Cl2N5O3S/c1-8-13(14(24)20-16-19-6-12(27-16)15(25)26-2)21-22-23(8)7-9-3-4-10(17)11(18)5-9/h3-6H,7H2,1-2H3,(H,19,20,24)
InChIKeyCZKYLCNXMVBIOF-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.44
Rot. Bonds5

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

methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 42605983) has the molecular formula C16H13Cl2N5O3S and a molecular weight of 426.29 g/mol. Its IUPAC name is methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID42605983
Molecular FormulaC16H13Cl2N5O3S
Molecular Weight426.29 g/mol
Exact Mass425.01
IUPAC Namemethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1
InChIInChI=1S/C16H13Cl2N5O3S/c1-8-13(14(24)20-16-19-6-12(27-16)15(25)26-2)21-22-23(8)7-9-3-4-10(17)11(18)5-9/h3-6H,7H2,1-2H3,(H,19,20,24)
InChIKeyCZKYLCNXMVBIOF-UHFFFAOYSA-N
XLogP3.44
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 42605983) is methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)s1.
What is the InChIKey of methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is CZKYLCNXMVBIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3S/c1-8-13(14(24)20-16-19-6-12(27-16)15(25)26-2)21-22-23(8)7-9-3-4-10(17)11(18)5-9/h3-6H,7H2,1-2H3,(H,19,20,24).
What are the key properties of methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 42605983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).