ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate

C24H23ClN6O2S — CID 108774038

IUPACethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1nnc(SCc2ccccc2Cl)n1CC
InChIInChI=1S/C24H23ClN6O2S/c1-3-31-23(29-30-24(31)34-15-17-12-8-9-13-19(17)25)28-21-18(22(32)33-4-2)14-26-20(27-21)16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3,(H,26,27,28,29)
InChIKeyQBJZOKCNBNRARC-UHFFFAOYSA-N
MW495.01 g/mol
LogP5.62
Rot. Bonds9

About ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate

ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 108774038) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate
PubChem CID108774038
Molecular FormulaC24H23ClN6O2S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC Nameethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1nnc(SCc2ccccc2Cl)n1CC
InChIInChI=1S/C24H23ClN6O2S/c1-3-31-23(29-30-24(31)34-15-17-12-8-9-13-19(17)25)28-21-18(22(32)33-4-2)14-26-20(27-21)16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3,(H,26,27,28,29)
InChIKeyQBJZOKCNBNRARC-UHFFFAOYSA-N
XLogP5.62
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.01
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 108756673
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 108756670
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
CID 108774051
2-methylpropyl N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]carbamate
CID 108733332
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methoxyphenyl)pyridazin-3-amine
CID 108774054
(Z)-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108756734
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 108756694
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-(2-methylpropoxy)benzamide
CID 108733276
2-acetamido-N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 108733397

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate (CID 108774038) is ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1nnc(SCc2ccccc2Cl)n1CC.
What is the InChIKey of ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is QBJZOKCNBNRARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-3-31-23(29-30-24(31)34-15-17-12-8-9-13-19(17)25)28-21-18(22(32)33-4-2)14-26-20(27-21)16-10-6-5-7-11-16/h5-14H,3-4,15H2,1-2H3,(H,26,27,28,29).
What are the key properties of ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 495.01 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]amino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108774038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).