ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole

C34H46N10O10 — CID 159208158

IUPACethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
SMILESCCOC(=O)C(Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)C(O)Cn1cncn1.CCOC(=O)C1CO1.c1nc[nH]n1
InChIInChI=1S/C20H24N4O4.C7H11N3O3.C5H8O3.C2H3N3/c1-2-27-19(25)17(10-24-12-21-11-22-24)28-20(26)23-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18;1-2-13-7(12)6(11)3-10-5-8-4-9-10;1-2-7-5(6)4-3-8-4;1-3-2-5-4-1/h9,11-12,17H,2-8,10H2,1H3,(H,23,26);4-6,11H,2-3H2,1H3;4H,2-3H2,1H3;1-2H,(H,3,4,5)
InChIKeyKQDLEDFZMJSJRC-UHFFFAOYSA-N
MW754.80 g/mol
LogP1.39
Rot. Bonds12

About ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole (PubChem CID 159208158) has the molecular formula C34H46N10O10 and a molecular weight of 754.80 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
PubChem CID159208158
Molecular FormulaC34H46N10O10
Molecular Weight754.80 g/mol
Exact Mass754.34
IUPAC Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
SMILESCCOC(=O)C(Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)C(O)Cn1cncn1.CCOC(=O)C1CO1.c1nc[nH]n1
InChIInChI=1S/C20H24N4O4.C7H11N3O3.C5H8O3.C2H3N3/c1-2-27-19(25)17(10-24-12-21-11-22-24)28-20(26)23-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18;1-2-13-7(12)6(11)3-10-5-8-4-9-10;1-2-7-5(6)4-3-8-4;1-3-2-5-4-1/h9,11-12,17H,2-8,10H2,1H3,(H,23,26);4-6,11H,2-3H2,1H3;4H,2-3H2,1H3;1-2H,(H,3,4,5)
InChIKeyKQDLEDFZMJSJRC-UHFFFAOYSA-N
XLogP1.39
TPSA252.98 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole?
The IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole (CID 159208158) is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole is CCOC(=O)C(Cn1cncn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)C(O)Cn1cncn1.CCOC(=O)C1CO1.c1nc[nH]n1.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole?
The InChIKey is KQDLEDFZMJSJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.C7H11N3O3.C5H8O3.C2H3N3/c1-2-27-19(25)17(10-24-12-21-11-22-24)28-20(26)23-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18;1-2-13-7(12)6(11)3-10-5-8-4-9-10;1-2-7-5(6)4-3-8-4;1-3-2-5-4-1/h9,11-12,17H,2-8,10H2,1H3,(H,23,26);4-6,11H,2-3H2,1H3;4H,2-3H2,1H3;1-2H,(H,3,4,5).
What are the key properties of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole?
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole has a molecular weight of 754.80 g/mol, XLogP of 1.39, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole is sourced from PubChem (CID 159208158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).