1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one

C16H19ClN6O — CID 126827213

IUPAC1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one
SMILESCn1nc(C2CCN(C(=O)C=Cc3ccnc(Cl)c3)CC2)nc1N
InChIInChI=1S/C16H19ClN6O/c1-22-16(18)20-15(21-22)12-5-8-23(9-6-12)14(24)3-2-11-4-7-19-13(17)10-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,18,20,21)
InChIKeyZHSRAMOIRGLPMD-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.87
Rot. Bonds3

About 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one

1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one (PubChem CID 126827213) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one
PubChem CID126827213
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one
SMILESCn1nc(C2CCN(C(=O)C=Cc3ccnc(Cl)c3)CC2)nc1N
InChIInChI=1S/C16H19ClN6O/c1-22-16(18)20-15(21-22)12-5-8-23(9-6-12)14(24)3-2-11-4-7-19-13(17)10-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,18,20,21)
InChIKeyZHSRAMOIRGLPMD-UHFFFAOYSA-N
XLogP1.87
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-4-pyridinyl)-1-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]prop-2-en-1-one
CID 126828120
(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 53146531
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55992545
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(4-methylphenyl)-1-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 46389295

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one (CID 126827213) is 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one is Cn1nc(C2CCN(C(=O)C=Cc3ccnc(Cl)c3)CC2)nc1N.
What is the InChIKey of 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one?
The InChIKey is ZHSRAMOIRGLPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-22-16(18)20-15(21-22)12-5-8-23(9-6-12)14(24)3-2-11-4-7-19-13(17)10-11/h2-4,7,10,12H,5-6,8-9H2,1H3,(H2,18,20,21).
What are the key properties of 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one?
1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one has a molecular weight of 346.82 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2-chloro-4-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 126827213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).