N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride

C13H17ClN6O3S — CID 120644378

IUPACN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H16N6O3S.ClH/c1-18-13(15-11(17-18)8-4-6-14-7-5-8)16-12(20)9-2-3-10(23-9)19(21)22;/h2-3,8,14H,4-7H2,1H3,(H,15,16,17,20);1H
InChIKeyAPKFYSUTWBLTMW-UHFFFAOYSA-N
MW372.84 g/mol
LogP1.93
Rot. Bonds4

About N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride (PubChem CID 120644378) has the molecular formula C13H17ClN6O3S and a molecular weight of 372.84 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
PubChem CID120644378
Molecular FormulaC13H17ClN6O3S
Molecular Weight372.84 g/mol
Exact Mass372.08
IUPAC NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H16N6O3S.ClH/c1-18-13(15-11(17-18)8-4-6-14-7-5-8)16-12(20)9-2-3-10(23-9)19(21)22;/h2-3,8,14H,4-7H2,1H3,(H,15,16,17,20);1H
InChIKeyAPKFYSUTWBLTMW-UHFFFAOYSA-N
XLogP1.93
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 120642784
4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 120643837
3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
CID 120642237
2-(furan-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 120643848
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 120643432
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
CID 120642931
4-(4-fluorophenyl)-5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 120643297
1,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 120644383
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitro-5-(trifluoromethyl)benzamide;hydrochloride
CID 120642671
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
2-(4-methoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
CID 120642480
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 120642347

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride (CID 120644378) is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The InChIKey is APKFYSUTWBLTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S.ClH/c1-18-13(15-11(17-18)8-4-6-14-7-5-8)16-12(20)9-2-3-10(23-9)19(21)22;/h2-3,8,14H,4-7H2,1H3,(H,15,16,17,20);1H.
What are the key properties of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride has a molecular weight of 372.84 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120644378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).