ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

C8H11N3O2 — CID 79471931

IUPACethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ncn[nH]2)CC1
InChIInChI=1S/C8H11N3O2/c1-2-13-7(12)8(3-4-8)6-9-5-10-11-6/h5H,2-4H2,1H3,(H,9,10,11)
InChIKeyZRCDWSGZAGGXBL-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.40
Rot. Bonds3

About ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate

ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (PubChem CID 79471931) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
PubChem CID79471931
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ncn[nH]2)CC1
InChIInChI=1S/C8H11N3O2/c1-2-13-7(12)8(3-4-8)6-9-5-10-11-6/h5H,2-4H2,1H3,(H,9,10,11)
InChIKeyZRCDWSGZAGGXBL-UHFFFAOYSA-N
XLogP0.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
methyl 2-methyl-2-(1H-1,2,4-triazol-5-yl)propanoate
CID 136574248
lithium(1+) ion 2-methyl-2-(1H-1,2,4-triazol-3-yl)propanoate
CID 138039701
lithium(1+) 4-(1H-1,2,4-triazol-5-yl)oxane-4-carboxylate
CID 165671146
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873
4-(1H-1,2,4-triazol-3-yl)oxane-4-carboxylic acid
CID 84024230
2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 165639645
2-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 71650519
propyl 3-(4H-1,2,4-triazol-3-yl)propanoate
CID 72100736
pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 144522135
tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 161479611

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate (CID 79471931) is ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2ncn[nH]2)CC1.
What is the InChIKey of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
The InChIKey is ZRCDWSGZAGGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-7(12)8(3-4-8)6-9-5-10-11-6/h5H,2-4H2,1H3,(H,9,10,11).
What are the key properties of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate?
ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).