(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide

C15H25N5O — CID 146100978

IUPAC(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)C(NC(=O)/C=C/CN(C)C)c1nnc2n1CCC2
InChIInChI=1S/C15H25N5O/c1-11(2)14(16-13(21)8-6-9-19(3)4)15-18-17-12-7-5-10-20(12)15/h6,8,11,14H,5,7,9-10H2,1-4H3,(H,16,21)/b8-6+
InChIKeyUVDGIOTXGZNMTB-SOFGYWHQSA-N
MW291.40 g/mol
LogP1.16
Rot. Bonds6

About (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide

(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 146100978) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide
PubChem CID146100978
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide
SMILESCC(C)C(NC(=O)/C=C/CN(C)C)c1nnc2n1CCC2
InChIInChI=1S/C15H25N5O/c1-11(2)14(16-13(21)8-6-9-19(3)4)15-18-17-12-7-5-10-20(12)15/h6,8,11,14H,5,7,9-10H2,1-4H3,(H,16,21)/b8-6+
InChIKeyUVDGIOTXGZNMTB-SOFGYWHQSA-N
XLogP1.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
CID 97223723
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 71981454
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
CID 97079302
1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea
CID 98790776
1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 95353359
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)acetamide
CID 43698146
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide
CID 95971884
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
CID 99805598
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)propanamide
CID 62637463
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(dimethylamino)pyridine-4-carboxamide
CID 94166708
5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964043

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide (CID 146100978) is (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide is CC(C)C(NC(=O)/C=C/CN(C)C)c1nnc2n1CCC2.
What is the InChIKey of (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UVDGIOTXGZNMTB-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H25N5O/c1-11(2)14(16-13(21)8-6-9-19(3)4)15-18-17-12-7-5-10-20(12)15/h6,8,11,14H,5,7,9-10H2,1-4H3,(H,16,21)/b8-6+.
What are the key properties of (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 291.40 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146100978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).