[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone

C21H21N5O3 — CID 133374521

IUPAC[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
SMILESCC(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C21H21N5O3/c1-14(21-24-23-19-9-5-6-12-25(19)21)22-17-11-10-16(13-18(17)26(28)29)20(27)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,22H,5-6,9,12H2,1H3
InChIKeyBJFJXXIXGATKCM-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.93
Rot. Bonds6

About [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone

[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone (PubChem CID 133374521) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
PubChem CID133374521
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
SMILESCC(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nnc2n1CCCC2
InChIInChI=1S/C21H21N5O3/c1-14(21-24-23-19-9-5-6-12-25(19)21)22-17-11-10-16(13-18(17)26(28)29)20(27)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,22H,5-6,9,12H2,1H3
InChIKeyBJFJXXIXGATKCM-UHFFFAOYSA-N
XLogP3.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.93
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

2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133374598
[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 41037889
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
CID 97260629
4-(cyclopropylamino)-3-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676670
3-methylsulfonyl-2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]aniline
CID 133414465
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
3-methyl-5-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridin-2-amine
CID 133443794
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone (CID 133374521) is [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone is CC(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nnc2n1CCCC2.
What is the InChIKey of [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone?
The InChIKey is BJFJXXIXGATKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14(21-24-23-19-9-5-6-12-25(19)21)22-17-11-10-16(13-18(17)26(28)29)20(27)15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14,22H,5-6,9,12H2,1H3.
What are the key properties of [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone?
[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone has a molecular weight of 391.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 133374521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).