[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol

C15H19N5O3 — CID 133437592

IUPAC[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
SMILESCCc1nc2n(n1)CC(Nc1cc(CO)ccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H19N5O3/c1-2-14-17-15-6-4-11(8-19(15)18-14)16-12-7-10(9-21)3-5-13(12)20(22)23/h3,5,7,11,16,21H,2,4,6,8-9H2,1H3
InChIKeyAKJBAMLTGYSTSL-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.67
Rot. Bonds5

About [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol

[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol (PubChem CID 133437592) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
PubChem CID133437592
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
SMILESCCc1nc2n(n1)CC(Nc1cc(CO)ccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H19N5O3/c1-2-14-17-15-6-4-11(8-19(15)18-14)16-12-7-10(9-21)3-5-13(12)20(22)23/h3,5,7,11,16,21H,2,4,6,8-9H2,1H3
InChIKeyAKJBAMLTGYSTSL-UHFFFAOYSA-N
XLogP1.67
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.67
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-(4-bromo-2-nitrophenyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281746
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
(6R)-2-(methoxymethyl)-N-(3-methyl-4-nitrophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 97223951
1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
CID 133438610
7-chloro-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinolin-4-amine
CID 133281768
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
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
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-7-(trifluoromethyl)quinolin-4-amine
CID 133401455
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrido[2,3-b]pyrazin-6-amine
CID 133281727

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol (CID 133437592) is [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol is CCc1nc2n(n1)CC(Nc1cc(CO)ccc1[N+](=O)[O-])CC2.
What is the InChIKey of [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol?
The InChIKey is AKJBAMLTGYSTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-2-14-17-15-6-4-11(8-19(15)18-14)16-12-7-10(9-21)3-5-13(12)20(22)23/h3,5,7,11,16,21H,2,4,6,8-9H2,1H3.
What are the key properties of [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol?
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol has a molecular weight of 317.35 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).