tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate

C21H23N5O3S — CID 90366604

IUPACtert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate
SMILESCc1ccnc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H23N5O3S/c1-14-10-11-22-16(12-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H,23,27)
InChIKeyFSFQYUVQBUYZQP-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate

tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate (PubChem CID 90366604) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate
PubChem CID90366604
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate
SMILESCc1ccnc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H23N5O3S/c1-14-10-11-22-16(12-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H,23,27)
InChIKeyFSFQYUVQBUYZQP-UHFFFAOYSA-N
XLogP4.16
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
CID 71005956
2-[(4-tert-butyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 71005920
tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
CID 71005759
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7579785
2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2644676
N-phenyl-2-[[5-pyridin-4-yl-4-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71006040
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 157257636
N-(3-methylphenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147198
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate (CID 90366604) is tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate is Cc1ccnc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate?
The InChIKey is FSFQYUVQBUYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-10-11-22-16(12-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate?
tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(4-methyl-2-pyridinyl)-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 90366604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).