(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

C16H25N5O3 — CID 163569440

IUPAC(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)NCC(C)C)nn1
InChIInChI=1S/C16H25N5O3/c1-4-14(22)5-6-15(23)18-10-13-11-21(20-19-13)8-7-16(24)17-9-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,24)(H,18,23)/b6-5-
InChIKeyFXZZTTIQACRRPZ-WAYWQWQTSA-N
MW335.41 g/mol
LogP0.59
Rot. Bonds10

About (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 163569440) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID163569440
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)NCC(C)C)nn1
InChIInChI=1S/C16H25N5O3/c1-4-14(22)5-6-15(23)18-10-13-11-21(20-19-13)8-7-16(24)17-9-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,24)(H,18,23)/b6-5-
InChIKeyFXZZTTIQACRRPZ-WAYWQWQTSA-N
XLogP0.59
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 163569440) is (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CCC(=O)/C=C\C(=O)NCc1cn(CCC(=O)NCC(C)C)nn1.
What is the InChIKey of (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is FXZZTTIQACRRPZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-4-14(22)5-6-15(23)18-10-13-11-21(20-19-13)8-7-16(24)17-9-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,24)(H,18,23)/b6-5-.
What are the key properties of (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 0.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[3-(2-methylpropylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 163569440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).