methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate

C10H15N3O2 — CID 50974964

IUPACmethyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate
SMILESCOC(=O)CCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C10H15N3O2/c1-15-9(14)4-2-3-8-11-10(13-12-8)7-5-6-7/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyLEOBBQVNLYEUCQ-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.18
Rot. Bonds5

About methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate

methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate (PubChem CID 50974964) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate
PubChem CID50974964
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Namemethyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate
SMILESCOC(=O)CCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C10H15N3O2/c1-15-9(14)4-2-3-8-11-10(13-12-8)7-5-6-7/h7H,2-6H2,1H3,(H,11,12,13)
InChIKeyLEOBBQVNLYEUCQ-UHFFFAOYSA-N
XLogP1.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate?
The IUPAC name of methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate (CID 50974964) is methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate.
What is the SMILES notation for methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate?
The canonical SMILES for methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate is COC(=O)CCCc1nc(C2CC2)n[nH]1.
What is the InChIKey of methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate?
The InChIKey is LEOBBQVNLYEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-15-9(14)4-2-3-8-11-10(13-12-8)7-5-6-7/h7H,2-6H2,1H3,(H,11,12,13).
What are the key properties of methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate?
methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate has a molecular weight of 209.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate is sourced from PubChem (CID 50974964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).