ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate

C11H18N4O2 — CID 63041057

IUPACethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(CCn1cncn1)NC1CC1
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10(14-9-3-4-9)5-6-15-8-12-7-13-15/h7-10,14H,2-6H2,1H3
InChIKeyYNFSOCRAQTWXRT-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.35
Rot. Bonds7

About ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate

ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 63041057) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate
PubChem CID63041057
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nameethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(CCn1cncn1)NC1CC1
InChIInChI=1S/C11H18N4O2/c1-2-17-11(16)10(14-9-3-4-9)5-6-15-8-12-7-13-15/h7-10,14H,2-6H2,1H3
InChIKeyYNFSOCRAQTWXRT-UHFFFAOYSA-N
XLogP0.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate (CID 63041057) is ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate is CCOC(=O)C(CCn1cncn1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is YNFSOCRAQTWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-2-17-11(16)10(14-9-3-4-9)5-6-15-8-12-7-13-15/h7-10,14H,2-6H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate?
ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 238.29 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 63041057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).