[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate

C7H11N3O3 — CID 174375836

IUPAC[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
SMILESCOCC(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C7H11N3O3/c1-12-3-6(13-5-11)2-7-8-4-9-10-7/h4-6H,2-3H2,1H3,(H,8,9,10)
InChIKeyBTPXARTWKCAIMH-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.46
Rot. Bonds6

About [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate

[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate (PubChem CID 174375836) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate.

Molecular Properties

Compound Name[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
PubChem CID174375836
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate
SMILESCOCC(Cc1ncn[nH]1)OC=O
InChIInChI=1S/C7H11N3O3/c1-12-3-6(13-5-11)2-7-8-4-9-10-7/h4-6H,2-3H2,1H3,(H,8,9,10)
InChIKeyBTPXARTWKCAIMH-UHFFFAOYSA-N
XLogP-0.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The IUPAC name of [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate (CID 174375836) is [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate.
What is the SMILES notation for [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The canonical SMILES for [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate is COCC(Cc1ncn[nH]1)OC=O.
What is the InChIKey of [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
The InChIKey is BTPXARTWKCAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-12-3-6(13-5-11)2-7-8-4-9-10-7/h4-6H,2-3H2,1H3,(H,8,9,10).
What are the key properties of [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate?
[1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate has a molecular weight of 185.18 g/mol, XLogP of -0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(1H-1,2,4-triazol-5-yl)propan-2-yl] formate is sourced from PubChem (CID 174375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).