ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate

C17H19ClN4O3 — CID 86840840

IUPACethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1nnn(-c2cccc(Cl)c2)c1C)C1CC1
InChIInChI=1S/C17H19ClN4O3/c1-3-25-15(23)10-21(13-7-8-13)17(24)16-11(2)22(20-19-16)14-6-4-5-12(18)9-14/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOCJXHELPKDJWCW-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate

ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate (PubChem CID 86840840) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
PubChem CID86840840
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Nameethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1nnn(-c2cccc(Cl)c2)c1C)C1CC1
InChIInChI=1S/C17H19ClN4O3/c1-3-25-15(23)10-21(13-7-8-13)17(24)16-11(2)22(20-19-16)14-6-4-5-12(18)9-14/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOCJXHELPKDJWCW-UHFFFAOYSA-N
XLogP2.40
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195533
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004
ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
CID 97100019
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
ethyl 2-[(2-chloro-3-fluorobenzoyl)-cyclopropylamino]acetate
CID 79035812
ethyl 2-[(3-chloro-2-fluorobenzoyl)-cyclopropylamino]acetate
CID 80977006
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 2-[cyclopropyl-[2-(2,6-dichlorophenyl)acetyl]amino]acetate
CID 61410087
2-[[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517696
5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119532069
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate (CID 86840840) is ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate is CCOC(=O)CN(C(=O)c1nnn(-c2cccc(Cl)c2)c1C)C1CC1.
What is the InChIKey of ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate?
The InChIKey is OCJXHELPKDJWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-3-25-15(23)10-21(13-7-8-13)17(24)16-11(2)22(20-19-16)14-6-4-5-12(18)9-14/h4-6,9,13H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate?
ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate has a molecular weight of 362.82 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate is sourced from PubChem (CID 86840840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).