ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate

C17H21ClN4O3 — CID 97100019

IUPACethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1C)C(C)C
InChIInChI=1S/C17H21ClN4O3/c1-5-25-17(24)14(10(2)3)19-16(23)15-11(4)22(21-20-15)13-8-6-7-12(18)9-13/h6-10,14H,5H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyOLDJVIUSYOECDA-AWEZNQCLSA-N
MW364.83 g/mol
LogP2.55
Rot. Bonds6

About ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 97100019) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID97100019
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Nameethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1C)C(C)C
InChIInChI=1S/C17H21ClN4O3/c1-5-25-17(24)14(10(2)3)19-16(23)15-11(4)22(21-20-15)13-8-6-7-12(18)9-13/h6-10,14H,5H2,1-4H3,(H,19,23)/t14-/m0/s1
InChIKeyOLDJVIUSYOECDA-AWEZNQCLSA-N
XLogP2.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
1-(3-chlorophenyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 55872076
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671186
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
CID 86840840
5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 40899499

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate (CID 97100019) is ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)c1nnn(-c2cccc(Cl)c2)c1C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is OLDJVIUSYOECDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-5-25-17(24)14(10(2)3)19-16(23)15-11(4)22(21-20-15)13-8-6-7-12(18)9-13/h6-10,14H,5H2,1-4H3,(H,19,23)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 364.83 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 97100019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).