4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid

C17H21N5O5 — CID 119253698

IUPAC4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
SMILESCc1c(C(=O)NCC(CC(C)C)C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O5/c1-10(2)7-12(17(24)25)9-18-16(23)15-11(3)21(20-19-15)13-5-4-6-14(8-13)22(26)27/h4-6,8,10,12H,7,9H2,1-3H3,(H,18,23)(H,24,25)
InChIKeyRMWUPZJRXFNRQT-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.96
Rot. Bonds8

About 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid

4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid (PubChem CID 119253698) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
PubChem CID119253698
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
SMILESCc1c(C(=O)NCC(CC(C)C)C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O5/c1-10(2)7-12(17(24)25)9-18-16(23)15-11(3)21(20-19-15)13-5-4-6-14(8-13)22(26)27/h4-6,8,10,12H,7,9H2,1-3H3,(H,18,23)(H,24,25)
InChIKeyRMWUPZJRXFNRQT-UHFFFAOYSA-N
XLogP1.96
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.96
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

4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-(1-amino-2,4-dimethylpentan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119599415
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid (CID 119253698) is 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid is Cc1c(C(=O)NCC(CC(C)C)C(=O)O)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is RMWUPZJRXFNRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-10(2)7-12(17(24)25)9-18-16(23)15-11(3)21(20-19-15)13-5-4-6-14(8-13)22(26)27/h4-6,8,10,12H,7,9H2,1-3H3,(H,18,23)(H,24,25).
What are the key properties of 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 375.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 119253698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).