ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate

C14H20N4O2 — CID 105421687

IUPACethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
SMILESCCCn1ncnc1Cn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C14H20N4O2/c1-4-7-18-12(15-10-16-18)9-17-8-6-11(3)13(17)14(19)20-5-2/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyISYVJULTSVMUKI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.02
Rot. Bonds6

About ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate

ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate (PubChem CID 105421687) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
PubChem CID105421687
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Nameethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
SMILESCCCn1ncnc1Cn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C14H20N4O2/c1-4-7-18-12(15-10-16-18)9-17-8-6-11(3)13(17)14(19)20-5-2/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyISYVJULTSVMUKI-UHFFFAOYSA-N
XLogP2.02
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carbonitrile
CID 107017431
ethyl 1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrole-2-carboxylate
CID 105422041
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-one
CID 116618362
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421775
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate (CID 105421687) is ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate is CCCn1ncnc1Cn1ccc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is ISYVJULTSVMUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-4-7-18-12(15-10-16-18)9-17-8-6-11(3)13(17)14(19)20-5-2/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate?
ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105421687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).