methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate

C17H21N5O4 — CID 119039007

IUPACmethyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCc3nc(C(C)C)nn3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4/c1-10(2)16-19-15-7-5-12(9-21(15)20-16)18-13-6-4-11(17(23)26-3)8-14(13)22(24)25/h4,6,8,10,12,18H,5,7,9H2,1-3H3
InChIKeyBSLJFLGXHIDATC-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate

methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate (PubChem CID 119039007) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate
PubChem CID119039007
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namemethyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCc3nc(C(C)C)nn3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4/c1-10(2)16-19-15-7-5-12(9-21(15)20-16)18-13-6-4-11(17(23)26-3)8-14(13)22(24)25/h4,6,8,10,12,18H,5,7,9H2,1-3H3
InChIKeyBSLJFLGXHIDATC-UHFFFAOYSA-N
XLogP2.52
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281746
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281650
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
(6S)-2-methyl-N-(4-methyl-2-nitrophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 97241483
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649993
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133336279

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate?
The IUPAC name of methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate (CID 119039007) is methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate?
The canonical SMILES for methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate is COC(=O)c1ccc(NC2CCc3nc(C(C)C)nn3C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate?
The InChIKey is BSLJFLGXHIDATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10(2)16-19-15-7-5-12(9-21(15)20-16)18-13-6-4-11(17(23)26-3)8-14(13)22(24)25/h4,6,8,10,12,18H,5,7,9H2,1-3H3.
What are the key properties of methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate?
methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]benzoate is sourced from PubChem (CID 119039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).