ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate

C21H17N5O3S — CID 112794499

IUPACethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIInChI=1S/C21H17N5O3S/c1-2-29-20(28)16-13-30-21(22-16)24-19(27)17-23-18(14-9-5-3-6-10-14)26(25-17)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,22,24,27)
InChIKeyYLXMPQXWQVVPFW-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.82
Rot. Bonds6

About ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 112794499) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID112794499
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Nameethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1
InChIInChI=1S/C21H17N5O3S/c1-2-29-20(28)16-13-30-21(22-16)24-19(27)17-23-18(14-9-5-3-6-10-14)26(25-17)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,22,24,27)
InChIKeyYLXMPQXWQVVPFW-UHFFFAOYSA-N
XLogP3.82
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55336813
ethyl 2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 16952741
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
ethyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 42111324
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55507965
ethyl 2-(1-benzofuran-2-carbonylamino)-1,3-thiazole-4-carboxylate
CID 2308234
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
CID 37258916
N-(2-ethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4851911
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 55812009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate (CID 112794499) is ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1.
What is the InChIKey of ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is YLXMPQXWQVVPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-2-29-20(28)16-13-30-21(22-16)24-19(27)17-23-18(14-9-5-3-6-10-14)26(25-17)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,22,24,27).
What are the key properties of ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 112794499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).