(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one

C9H14N4O — CID 1486549

IUPAC(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESC[C@H](C(=O)/C=C/N(C)C)n1cncn1
InChIInChI=1S/C9H14N4O/c1-8(13-7-10-6-11-13)9(14)4-5-12(2)3/h4-8H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyPCRSVQUKTRFGOK-WTSVBCDHSA-N
MW194.24 g/mol
LogP0.48
Rot. Bonds4

About (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one

(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 1486549) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID1486549
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESC[C@H](C(=O)/C=C/N(C)C)n1cncn1
InChIInChI=1S/C9H14N4O/c1-8(13-7-10-6-11-13)9(14)4-5-12(2)3/h4-8H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyPCRSVQUKTRFGOK-WTSVBCDHSA-N
XLogP0.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
CID 2783857
N-(5-hydroxypentyl)-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 107202215
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
N-ethyl-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)propanamide
CID 78957977
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091

Frequently Asked Questions

What is the IUPAC name of (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 1486549) is (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one is C[C@H](C(=O)/C=C/N(C)C)n1cncn1.
What is the InChIKey of (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is PCRSVQUKTRFGOK-WTSVBCDHSA-N. The full InChI is InChI=1S/C9H14N4O/c1-8(13-7-10-6-11-13)9(14)4-5-12(2)3/h4-8H,1-3H3/b5-4+/t8-/m1/s1.
What are the key properties of (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 194.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-1-(dimethylamino)-4-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 1486549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).