(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one

C14H17N5O — CID 91699873

IUPAC(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1nc(N)n(Cc2ccccc2)n1
InChIInChI=1S/C14H17N5O/c1-10(8-11(2)20)16-14-17-13(15)19(18-14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17,18)/b10-8-
InChIKeyYLMMJNSVFQSLJI-NTMALXAHSA-N
MW271.32 g/mol
LogP1.81
Rot. Bonds5

About (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one

(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one (PubChem CID 91699873) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one
PubChem CID91699873
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1nc(N)n(Cc2ccccc2)n1
InChIInChI=1S/C14H17N5O/c1-10(8-11(2)20)16-14-17-13(15)19(18-14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17,18)/b10-8-
InChIKeyYLMMJNSVFQSLJI-NTMALXAHSA-N
XLogP1.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one with MolForge

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Related Compounds

5-amino-1-benzyl-4-methylpyrazole-3-carboxylic acid
CID 82589961
2-benzyl-5-nitro-1,2,4-triazol-3-amine
CID 563426
N-[(3-amino-2-benzyl-5-oxo-1,2,4-triazin-6-yl)amino]formamide
CID 11322916
5-amino-2-benzyltriazole-4-carboxylic acid
CID 84724246
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
N-(2-benzyl-5-methylpyrazol-3-yl)-2,6-dichloropyridine-3-carboxamide
CID 52762664
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
1-(1-benzyl-3,5-diethylpyrazol-4-yl)ethanone
CID 82697978
1-benzyltetrazole-5-carboxamide
CID 122714819
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one?
The IUPAC name of (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one (CID 91699873) is (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one is CC(=O)/C=C(/C)Nc1nc(N)n(Cc2ccccc2)n1.
What is the InChIKey of (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one?
The InChIKey is YLMMJNSVFQSLJI-NTMALXAHSA-N. The full InChI is InChI=1S/C14H17N5O/c1-10(8-11(2)20)16-14-17-13(15)19(18-14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17,18)/b10-8-.
What are the key properties of (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one?
(Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one has a molecular weight of 271.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(5-amino-1-benzyl-1,2,4-triazol-3-yl)amino]pent-3-en-2-one is sourced from PubChem (CID 91699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).