methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate

C8H13N3O2 — CID 129132967

IUPACmethyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate
SMILESCOC(=O)CCCn1cnnc1C
InChIInChI=1S/C8H13N3O2/c1-7-10-9-6-11(7)5-3-4-8(12)13-2/h6H,3-5H2,1-2H3
InChIKeySGTGHDVHRBVFFB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds4

About methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate

methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate (PubChem CID 129132967) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate
PubChem CID129132967
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate
SMILESCOC(=O)CCCn1cnnc1C
InChIInChI=1S/C8H13N3O2/c1-7-10-9-6-11(7)5-3-4-8(12)13-2/h6H,3-5H2,1-2H3
InChIKeySGTGHDVHRBVFFB-UHFFFAOYSA-N
XLogP0.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate?
The IUPAC name of methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate (CID 129132967) is methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate.
What is the SMILES notation for methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate?
The canonical SMILES for methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate is COC(=O)CCCn1cnnc1C.
What is the InChIKey of methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate?
The InChIKey is SGTGHDVHRBVFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-7-10-9-6-11(7)5-3-4-8(12)13-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate?
methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate has a molecular weight of 183.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-1,2,4-triazol-4-yl)butanoate is sourced from PubChem (CID 129132967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).