(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine

C13H16N6O2 — CID 102797942

IUPAC(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccccc3[N+](=O)[O-])n2)CCN1
InChIInChI=1S/C13H16N6O2/c1-9-8-18(7-6-14-9)13-15-12(16-17-13)10-4-2-3-5-11(10)19(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,16,17)/t9-/m0/s1
InChIKeyZHNMRRZQPBFFDP-VIFPVBQESA-N
MW288.31 g/mol
LogP1.18
Rot. Bonds3

About (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine

(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102797942) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102797942
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3ccccc3[N+](=O)[O-])n2)CCN1
InChIInChI=1S/C13H16N6O2/c1-9-8-18(7-6-14-9)13-15-12(16-17-13)10-4-2-3-5-11(10)19(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,16,17)/t9-/m0/s1
InChIKeyZHNMRRZQPBFFDP-VIFPVBQESA-N
XLogP1.18
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
(3S)-1-[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798006
(3R)-1-[5-(2-bromo-5-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797662
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 106500957

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102797942) is (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine is C[C@H]1CN(c2n[nH]c(-c3ccccc3[N+](=O)[O-])n2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is ZHNMRRZQPBFFDP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N6O2/c1-9-8-18(7-6-14-9)13-15-12(16-17-13)10-4-2-3-5-11(10)19(20)21/h2-5,9,14H,6-8H2,1H3,(H,15,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine?
(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 288.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).