ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate

C12H12ClN3O2 — CID 1483083

IUPACethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyPAFGUSGWIQASIP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 1483083) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID1483083
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16)
InChIKeyPAFGUSGWIQASIP-UHFFFAOYSA-N
XLogP2.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
3-(3-chlorophenyl)-5-methyl-1H-1,2,4-triazole
CID 2815832
Isopropyl ((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 663111
propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503719
3-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazole
CID 12468022
5-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole
CID 912792
propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate
CID 58503803
ethyl 5-(4-chlorophenyl)-1H-1,2,4-triazole-3-carboxylate
CID 12374490
3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 12461539
ethyl 2-[3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
CID 25199304
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 132648667
3-(4-chlorobenzyl)-5-phenyl-1H-1,2,4-triazole
CID 45497430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 1483083) is ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is PAFGUSGWIQASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-11(17)7-10-14-12(16-15-10)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 265.70 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 1483083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).