methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate

C12H18N6O2 — CID 103105834

IUPACmethyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ncnn1C(C)C
InChIInChI=1S/C12H18N6O2/c1-5-9-11(12(19)20-4)15-16-17(9)6-10-13-7-14-18(10)8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyHWSFHVFXMVATBC-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.85
Rot. Bonds5

About methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate

methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate (PubChem CID 103105834) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
PubChem CID103105834
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Namemethyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ncnn1C(C)C
InChIInChI=1S/C12H18N6O2/c1-5-9-11(12(19)20-4)15-16-17(9)6-10-13-7-14-18(10)8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyHWSFHVFXMVATBC-UHFFFAOYSA-N
XLogP0.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
1-[3,5-diethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]ethanone
CID 82699599
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-propyltriazole-4-carboxylate
CID 103113384
methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105891

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate (CID 103105834) is methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1ncnn1C(C)C.
What is the InChIKey of methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate?
The InChIKey is HWSFHVFXMVATBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-5-9-11(12(19)20-4)15-16-17(9)6-10-13-7-14-18(10)8(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103105834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).