N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C20H28N6O4S — CID 133281650

IUPACN-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)CC(Nc1ccc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H28N6O4S/c1-2-19-22-20-10-7-15(14-25(20)23-19)21-17-9-8-16(13-18(17)26(27)28)31(29,30)24-11-5-3-4-6-12-24/h8-9,13,15,21H,2-7,10-12,14H2,1H3
InChIKeyXAPMZVLZLPLJAJ-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.74
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 133281650) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID133281650
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCc1nc2n(n1)CC(Nc1ccc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H28N6O4S/c1-2-19-22-20-10-7-15(14-25(20)23-19)21-17-9-8-16(13-18(17)26(27)28)31(29,30)24-11-5-3-4-6-12-24/h8-9,13,15,21H,2-7,10-12,14H2,1H3
InChIKeyXAPMZVLZLPLJAJ-UHFFFAOYSA-N
XLogP2.74
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.74
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
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 55855114
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of 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) is N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is CCc1nc2n(n1)CC(Nc1ccc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])CC2.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is XAPMZVLZLPLJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-2-19-22-20-10-7-15(14-25(20)23-19)21-17-9-8-16(13-18(17)26(27)28)31(29,30)24-11-5-3-4-6-12-24/h8-9,13,15,21H,2-7,10-12,14H2,1H3.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 448.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 133281650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).