N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride

C15H19ClN6O3 — CID 119572335

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
SMILESCC(CN)(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CC1.Cl
InChIInChI=1S/C15H18N6O3.ClH/c1-15(7-16,11-3-4-11)19-14(22)10-2-5-12(13(6-10)21(23)24)20-9-17-8-18-20;/h2,5-6,8-9,11H,3-4,7,16H2,1H3,(H,19,22);1H
InChIKeyLZOFIPQMDTZDSK-UHFFFAOYSA-N
MW366.81 g/mol
LogP1.45
Rot. Bonds6

About N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride

N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride (PubChem CID 119572335) has the molecular formula C15H19ClN6O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
PubChem CID119572335
Molecular FormulaC15H19ClN6O3
Molecular Weight366.81 g/mol
Exact Mass366.12
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
SMILESCC(CN)(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CC1.Cl
InChIInChI=1S/C15H18N6O3.ClH/c1-15(7-16,11-3-4-11)19-14(22)10-2-5-12(13(6-10)21(23)24)20-9-17-8-18-20;/h2,5-6,8-9,11H,3-4,7,16H2,1H3,(H,19,22);1H
InChIKeyLZOFIPQMDTZDSK-UHFFFAOYSA-N
XLogP1.45
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 51.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737293
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 119575673

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride (CID 119572335) is N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride is CC(CN)(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)C1CC1.Cl.
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
The InChIKey is LZOFIPQMDTZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3.ClH/c1-15(7-16,11-3-4-11)19-14(22)10-2-5-12(13(6-10)21(23)24)20-9-17-8-18-20;/h2,5-6,8-9,11H,3-4,7,16H2,1H3,(H,19,22);1H.
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride?
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 119572335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).