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

C18H14Cl2F3N5O3S — CID 42606094

IUPACethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C(F)(F)F
InChIInChI=1S/C18H14Cl2F3N5O3S/c1-3-31-16(30)13-14(18(21,22)23)24-17(32-13)25-15(29)12-8(2)28(27-26-12)7-9-4-5-10(19)11(20)6-9/h4-6H,3,7H2,1-2H3,(H,24,25,29)
InChIKeyFIVXIWNFCPXKCN-UHFFFAOYSA-N
MW508.31 g/mol
LogP4.85
Rot. Bonds6

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

ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 42606094) has the molecular formula C18H14Cl2F3N5O3S and a molecular weight of 508.31 g/mol. Its IUPAC name is ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID42606094
Molecular FormulaC18H14Cl2F3N5O3S
Molecular Weight508.31 g/mol
Exact Mass507.01
IUPAC Nameethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C(F)(F)F
InChIInChI=1S/C18H14Cl2F3N5O3S/c1-3-31-16(30)13-14(18(21,22)23)24-17(32-13)25-15(29)12-8(2)28(27-26-12)7-9-4-5-10(19)11(20)6-9/h4-6H,3,7H2,1-2H3,(H,24,25,29)
InChIKeyFIVXIWNFCPXKCN-UHFFFAOYSA-N
XLogP4.85
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-[[2-[4-(4-chlorophenyl)triazol-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 155532706
ethyl 2-[[5-[2-(3,4-dichlorophenyl)ethyl]-2H-triazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 121267662
2-[[1-[(3,4-Dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 121267666
Ethyl 2-[(3,4-dichlorobenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558887
ethyl 2-[({1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 42605981
methyl 2-[({1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 42605983
1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42605984
Methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 42606093
1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
CID 42606095
Ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate
CID 42606207
2-[({1-[(3,4-Dichlorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 42606209
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 42606211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 42606094) is ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is FIVXIWNFCPXKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N5O3S/c1-3-31-16(30)13-14(18(21,22)23)24-17(32-13)25-15(29)12-8(2)28(27-26-12)7-9-4-5-10(19)11(20)6-9/h4-6H,3,7H2,1-2H3,(H,24,25,29).
What are the key properties of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 508.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 42606094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).