ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate

C9H13N3O2 — CID 63356106

IUPACethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3
InChIKeyQAXNRCQXKDPJMN-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.10
Rot. Bonds3

About ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63356106) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63356106
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3
InChIKeyQAXNRCQXKDPJMN-UHFFFAOYSA-N
XLogP1.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 63382088
ethyl 1,3-dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 63356234
ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
ethyl 3-cyclopropyl-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 63355678
ethyl 1-isopropyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 159524986
ethyl 1-ethyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 162787554
ethyl 1-ethyl-3-methyl-1 H-1,2,4-triazole-5-carboxylate
CID 162787555
Ethyl 5-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 83231335
Ethyl 4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231345

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate (CID 63356106) is ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is QAXNRCQXKDPJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63356106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).