methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate

C10H13N5O2 — CID 104601011

IUPACmethyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCn2ccnc2)nn1
InChIInChI=1S/C10H13N5O2/c1-17-10(16)9-7-15(13-12-9)5-2-4-14-6-3-11-8-14/h3,6-8H,2,4-5H2,1H3
InChIKeyZYRQODXPVCVKPQ-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.35
Rot. Bonds5

About methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate

methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate (PubChem CID 104601011) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
PubChem CID104601011
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Namemethyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCn2ccnc2)nn1
InChIInChI=1S/C10H13N5O2/c1-17-10(16)9-7-15(13-12-9)5-2-4-14-6-3-11-8-14/h3,6-8H,2,4-5H2,1H3
InChIKeyZYRQODXPVCVKPQ-UHFFFAOYSA-N
XLogP0.35
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
CID 107461840
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
[1-(3-imidazol-1-ylpropyl)triazol-4-yl]methanamine
CID 62055653
2-amino-N-[[1-(3-imidazol-1-ylpropyl)triazol-4-yl]methyl]acetamide
CID 114778822
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]-8-methoxyquinoline
CID 70709600
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
CID 118620703

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate (CID 104601011) is methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate is COC(=O)c1cn(CCCn2ccnc2)nn1.
What is the InChIKey of methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate?
The InChIKey is ZYRQODXPVCVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-17-10(16)9-7-15(13-12-9)5-2-4-14-6-3-11-8-14/h3,6-8H,2,4-5H2,1H3.
What are the key properties of methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate?
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate has a molecular weight of 235.25 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 104601011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).