ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

C11H15N3O2 — CID 79471231

IUPACethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C3CC3)n2)CC1
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)11(5-6-11)9-12-8(13-14-9)7-3-4-7/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyGJYXTMGGKCJWMY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.28
Rot. Bonds4

About ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471231) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471231
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C3CC3)n2)CC1
InChIInChI=1S/C11H15N3O2/c1-2-16-10(15)11(5-6-11)9-12-8(13-14-9)7-3-4-7/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyGJYXTMGGKCJWMY-UHFFFAOYSA-N
XLogP1.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 7730544
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
sodium 2-[5-(oxan-4-yl)-4H-1,2,4-triazol-3-yl]acetate
CID 126836891
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1H-1,2,4-triazol-3-yl}acetate
CID 720080
2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739491
potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739521
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
CID 18739522
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
CID 18739523
sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate
CID 18739524
(5-isopropyl-2H-[1,2,4]triazol-3-yl)-acetic acid ethyl ester
CID 18802133
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 20719547
methyl (5-isopropyl-1H-1,2,4-triazol-3-yl)acetate
CID 58189034

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471231) is ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2n[nH]c(C3CC3)n2)CC1.
What is the InChIKey of ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is GJYXTMGGKCJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-16-10(15)11(5-6-11)9-12-8(13-14-9)7-3-4-7/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).