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

C9H13N3O2 — CID 79471316

IUPACethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-10-6(2)11-12-7/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyHNQAZXKHPBRORH-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.71
Rot. Bonds3

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

ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471316) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471316
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C)n2)CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-10-6(2)11-12-7/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyHNQAZXKHPBRORH-UHFFFAOYSA-N
XLogP0.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.71
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 (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
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
ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
CID 129320224
1H-1,2,4-Triazole-3-propanoic acid, 5-amino-, ethyl ester
CID 53214348
2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739491
2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 18739520
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471316) is ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2n[nH]c(C)n2)CC1.
What is the InChIKey of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is HNQAZXKHPBRORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-10-6(2)11-12-7/h3-5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).