3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid

C16H19N5O5 — CID 119190626

IUPAC3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O5/c1-11(2)8-19(6-5-15(22)23)16(24)12-3-4-13(14(7-12)21(25)26)20-10-17-9-18-20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyULRWRCUJPWXVTL-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.75
Rot. Bonds8

About 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid

3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (PubChem CID 119190626) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
PubChem CID119190626
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O5/c1-11(2)8-19(6-5-15(22)23)16(24)12-3-4-13(14(7-12)21(25)26)20-10-17-9-18-20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyULRWRCUJPWXVTL-UHFFFAOYSA-N
XLogP1.75
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.75
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'}

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Related Compounds

N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
2-[2-methylpropyl-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]acetic acid
CID 119193255
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55763594
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid (CID 119190626) is 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is ULRWRCUJPWXVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-11(2)8-19(6-5-15(22)23)16(24)12-3-4-13(14(7-12)21(25)26)20-10-17-9-18-20/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid?
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 361.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119190626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).