N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C16H20Cl2N6O3 — CID 119696278

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C16H19ClN6O3.ClH/c1-21(9-11-8-13(23(25)26)2-3-14(11)17)16(24)15-10-22(20-19-15)12-4-6-18-7-5-12;/h2-3,8,10,12,18H,4-7,9H2,1H3;1H
InChIKeyIOBUQRLOGYSXFJ-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.46
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119696278) has the molecular formula C16H20Cl2N6O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119696278
Molecular FormulaC16H20Cl2N6O3
Molecular Weight415.28 g/mol
Exact Mass414.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cn(C2CCNCC2)nn1.Cl
InChIInChI=1S/C16H19ClN6O3.ClH/c1-21(9-11-8-13(23(25)26)2-3-14(11)17)16(24)15-10-22(20-19-15)12-4-6-18-7-5-12;/h2-3,8,10,12,18H,4-7,9H2,1H3;1H
InChIKeyIOBUQRLOGYSXFJ-UHFFFAOYSA-N
XLogP2.46
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride 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

N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119778568
N-[(3,5-dichlorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119733735
N-[(2-methoxyphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681238
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688580
N-(2-methyl-5-nitrophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670857
N-[(4-methoxyphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119680469
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766864
N-butyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672309
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
N-(1H-imidazol-2-ylmethyl)-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 64518073
N-[1-(3-nitrophenyl)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815921
N,N-diethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671423

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119696278) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cn(C2CCNCC2)nn1.Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is IOBUQRLOGYSXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O3.ClH/c1-21(9-11-8-13(23(25)26)2-3-14(11)17)16(24)15-10-22(20-19-15)12-4-6-18-7-5-12;/h2-3,8,10,12,18H,4-7,9H2,1H3;1H.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 415.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).