ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate

C10H17N3O2 — CID 167960043

IUPACethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(C(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-4-15-9(14)6-5-8-11-10(7(2)3)13-12-8/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyOOEKAMZRFZGREO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.42
Rot. Bonds5

About ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate

ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 167960043) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
PubChem CID167960043
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(C(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-4-15-9(14)6-5-8-11-10(7(2)3)13-12-8/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyOOEKAMZRFZGREO-UHFFFAOYSA-N
XLogP1.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61346928
ethyl 3-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167975792
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
ethyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 22930683
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
ethyl 2-phenyl-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
CID 79474304
CID 136749907
CID 136749907
2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid
CID 61346742
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate (CID 167960043) is ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate is CCOC(=O)CCc1nc(C(C)C)n[nH]1.
What is the InChIKey of ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is OOEKAMZRFZGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-15-9(14)6-5-8-11-10(7(2)3)13-12-8/h7H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate?
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 211.26 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 167960043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).