propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate

C10H17N3O2 — CID 126607457

IUPACpropan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCC(C)OC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C10H17N3O2/c1-8(2)15-10(14)6-4-3-5-9-11-7-12-13-9/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyDHUSSKHIENTLLP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.47
Rot. Bonds6

About propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate

propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate (PubChem CID 126607457) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate
PubChem CID126607457
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namepropan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCC(C)OC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C10H17N3O2/c1-8(2)15-10(14)6-4-3-5-9-11-7-12-13-9/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyDHUSSKHIENTLLP-UHFFFAOYSA-N
XLogP1.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The IUPAC name of propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate (CID 126607457) is propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate.
What is the SMILES notation for propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The canonical SMILES for propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate is CC(C)OC(=O)CCCCc1ncn[nH]1.
What is the InChIKey of propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The InChIKey is DHUSSKHIENTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8(2)15-10(14)6-4-3-5-9-11-7-12-13-9/h7-8H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate has a molecular weight of 211.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(1H-1,2,4-triazol-5-yl)pentanoate is sourced from PubChem (CID 126607457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).