methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate

C14H20N6O2 — CID 144993098

IUPACmethyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCC/C(N)=C/c2cc[nH]c2N)nn1
InChIInChI=1S/C14H20N6O2/c1-22-14(21)12-9-20(19-18-12)7-3-2-4-11(15)8-10-5-6-17-13(10)16/h5-6,8-9,17H,2-4,7,15-16H2,1H3/b11-8-
InChIKeyBBEMTHGZESJDOO-FLIBITNWSA-N
MW304.35 g/mol
LogP1.15
Rot. Bonds7

About methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate

methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate (PubChem CID 144993098) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
PubChem CID144993098
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Namemethyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCC/C(N)=C/c2cc[nH]c2N)nn1
InChIInChI=1S/C14H20N6O2/c1-22-14(21)12-9-20(19-18-12)7-3-2-4-11(15)8-10-5-6-17-13(10)16/h5-6,8-9,17H,2-4,7,15-16H2,1H3/b11-8-
InChIKeyBBEMTHGZESJDOO-FLIBITNWSA-N
XLogP1.15
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate (CID 144993098) is methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate is COC(=O)c1cn(CCCC/C(N)=C/c2cc[nH]c2N)nn1.
What is the InChIKey of methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate?
The InChIKey is BBEMTHGZESJDOO-FLIBITNWSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-22-14(21)12-9-20(19-18-12)7-3-2-4-11(15)8-10-5-6-17-13(10)16/h5-6,8-9,17H,2-4,7,15-16H2,1H3/b11-8-.
What are the key properties of methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate?
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate is sourced from PubChem (CID 144993098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).