1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine

C12H15N7O2 — CID 126823469

IUPAC1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCc1ccnc(N2CCN(c3ncn[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N7O2/c1-9-2-3-13-11(10(9)19(20)21)17-4-6-18(7-5-17)12-14-8-15-16-12/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyVWEGAUOGNPWCER-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.74
Rot. Bonds3

About 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine

1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine (PubChem CID 126823469) has the molecular formula C12H15N7O2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine.

Molecular Properties

Compound Name1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
PubChem CID126823469
Molecular FormulaC12H15N7O2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCc1ccnc(N2CCN(c3ncn[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N7O2/c1-9-2-3-13-11(10(9)19(20)21)17-4-6-18(7-5-17)12-14-8-15-16-12/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyVWEGAUOGNPWCER-UHFFFAOYSA-N
XLogP0.74
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.74
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

methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
CID 133348240
4-methyl-3-nitro-2-pyrrol-1-ylpyridine
CID 14222918
2-(4-methyl-3-nitro-2-pyridinyl)-2,8-diazaspiro[5.5]undecane
CID 102850615
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2,6-dione
CID 121223866
4,5-dimethyl-3-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]pyridazine
CID 146042599
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
CID 133394967
2-[3-hydroxy-1-(4-methyl-3-nitro-2-pyridinyl)azetidin-3-yl]acetonitrile
CID 133497748

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine?
The IUPAC name of 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine (CID 126823469) is 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine.
What is the SMILES notation for 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine?
The canonical SMILES for 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine is Cc1ccnc(N2CCN(c3ncn[nH]3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine?
The InChIKey is VWEGAUOGNPWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2/c1-9-2-3-13-11(10(9)19(20)21)17-4-6-18(7-5-17)12-14-8-15-16-12/h2-3,8H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine?
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine has a molecular weight of 289.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine is sourced from PubChem (CID 126823469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).