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

C21H16N4O3S — CID 55812009

IUPACmethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3S/c1-28-21(27)16-12-13-29-20(16)23-19(26)17-22-18(14-8-4-2-5-9-14)25(24-17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,26)
InChIKeyJIJQFNQQZNDWCO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.03
Rot. Bonds5

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

methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 55812009) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID55812009
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Namemethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3S/c1-28-21(27)16-12-13-29-20(16)23-19(26)17-22-18(14-8-4-2-5-9-14)25(24-17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,26)
InChIKeyJIJQFNQQZNDWCO-UHFFFAOYSA-N
XLogP4.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
CID 1211357
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
N-[4-[(2-methoxyacetyl)amino]phenyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55573470
ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 112794499
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
N-(2-methoxy-5-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799422
N-(2-ethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4851911
N-(4-bromophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745504
N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 50745529
methyl 2-[(2,2-diphenylacetyl)amino]thiophene-3-carboxylate
CID 7166897
methyl 2-(naphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7166904

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate (CID 55812009) is methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is JIJQFNQQZNDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-28-21(27)16-12-13-29-20(16)23-19(26)17-22-18(14-8-4-2-5-9-14)25(24-17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,26).
What are the key properties of methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate?
methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 55812009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).