methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate

C7H7N3O2 — CID 170468843

IUPACmethyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ncn[nH]1
InChIInChI=1S/C7H7N3O2/c1-12-7(11)4-2-3-6-8-5-9-10-6/h5H,4H2,1H3,(H,8,9,10)
InChIKeyBYACWWBKYNYURK-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.28
Rot. Bonds1

About methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate

methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate (PubChem CID 170468843) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate
PubChem CID170468843
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Namemethyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ncn[nH]1
InChIInChI=1S/C7H7N3O2/c1-12-7(11)4-2-3-6-8-5-9-10-6/h5H,4H2,1H3,(H,8,9,10)
InChIKeyBYACWWBKYNYURK-UHFFFAOYSA-N
XLogP-0.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate?
The IUPAC name of methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate (CID 170468843) is methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate is COC(=O)CC#Cc1ncn[nH]1.
What is the InChIKey of methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate?
The InChIKey is BYACWWBKYNYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-12-7(11)4-2-3-6-8-5-9-10-6/h5H,4H2,1H3,(H,8,9,10).
What are the key properties of methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate?
methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate has a molecular weight of 165.15 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-1,2,4-triazol-5-yl)but-3-ynoate is sourced from PubChem (CID 170468843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).