methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate

C18H16ClN5O3 — CID 97260161

IUPACmethyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)c1cccnc1
InChIInChI=1S/C18H16ClN5O3/c1-11-21-16(23-24(11)14-7-5-13(19)6-8-14)17(25)22-15(18(26)27-2)12-4-3-9-20-10-12/h3-10,15H,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyDCCPJXNREACEHX-HNNXBMFYSA-N
MW385.81 g/mol
LogP2.27
Rot. Bonds5

About methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate

methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate (PubChem CID 97260161) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate
PubChem CID97260161
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Namemethyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)c1cccnc1
InChIInChI=1S/C18H16ClN5O3/c1-11-21-16(23-24(11)14-7-5-13(19)6-8-14)17(25)22-15(18(26)27-2)12-4-3-9-20-10-12/h3-10,15H,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyDCCPJXNREACEHX-HNNXBMFYSA-N
XLogP2.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate with MolForge

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 24649483
methyl (2R)-2-(4-chloro-3-fluorophenyl)-2-(pyridine-3-carbonylamino)acetate
CID 97061708
1-(4-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 15944333
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
CID 24552430
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate
CID 78884635
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86832361
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
1-(4-chlorophenyl)-N-[2-(methoxymethyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78876140

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate?
The IUPAC name of methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate (CID 97260161) is methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate.
What is the SMILES notation for methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate?
The canonical SMILES for methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate is COC(=O)[C@@H](NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1)c1cccnc1.
What is the InChIKey of methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate?
The InChIKey is DCCPJXNREACEHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-11-21-16(23-24(11)14-7-5-13(19)6-8-14)17(25)22-15(18(26)27-2)12-4-3-9-20-10-12/h3-10,15H,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate?
methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate has a molecular weight of 385.81 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2-pyridin-3-ylacetate is sourced from PubChem (CID 97260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).