(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid

C16H17N3O2 — CID 90130753

IUPAC(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nnc1C1Cc2ccccc2C1
InChIInChI=1S/C16H17N3O2/c1-2-19-14(7-8-15(20)21)17-18-16(19)13-9-11-5-3-4-6-12(11)10-13/h3-8,13H,2,9-10H2,1H3,(H,20,21)/b8-7+
InChIKeyCIXKUDPCBYCNSM-BQYQJAHWSA-N
MW283.33 g/mol
LogP2.28
Rot. Bonds4

About (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid

(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid (PubChem CID 90130753) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid
PubChem CID90130753
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nnc1C1Cc2ccccc2C1
InChIInChI=1S/C16H17N3O2/c1-2-19-14(7-8-15(20)21)17-18-16(19)13-9-11-5-3-4-6-12(11)10-13/h3-8,13H,2,9-10H2,1H3,(H,20,21)/b8-7+
InChIKeyCIXKUDPCBYCNSM-BQYQJAHWSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid (CID 90130753) is (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid is CCn1c(/C=C/C(=O)O)nnc1C1Cc2ccccc2C1.
What is the InChIKey of (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid?
The InChIKey is CIXKUDPCBYCNSM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-19-14(7-8-15(20)21)17-18-16(19)13-9-11-5-3-4-6-12(11)10-13/h3-8,13H,2,9-10H2,1H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid?
(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 90130753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).