4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline

C16H22N6O2 — CID 100759678

IUPAC4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline
SMILESCc1nc(C)n(C[C@H]2CCCN(c3ccc(N)cc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C16H22N6O2/c1-11-18-12(2)21(19-11)10-13-4-3-7-20(9-13)15-6-5-14(17)8-16(15)22(23)24/h5-6,8,13H,3-4,7,9-10,17H2,1-2H3/t13-/m0/s1
InChIKeyFASMRCLKQHFFNR-ZDUSSCGKSA-N
MW330.39 g/mol
LogP2.30
Rot. Bonds4

About 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline

4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline (PubChem CID 100759678) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline.

Molecular Properties

Compound Name4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline
PubChem CID100759678
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline
SMILESCc1nc(C)n(C[C@H]2CCCN(c3ccc(N)cc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C16H22N6O2/c1-11-18-12(2)21(19-11)10-13-4-3-7-20(9-13)15-6-5-14(17)8-16(15)22(23)24/h5-6,8,13H,3-4,7,9-10,17H2,1-2H3/t13-/m0/s1
InChIKeyFASMRCLKQHFFNR-ZDUSSCGKSA-N
XLogP2.30
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
CID 122138472
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
4-(3-ethylpiperidin-1-yl)-3-methylaniline
CID 43584157
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210
4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 95345040
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-6-ethyl-2-pyridin-4-ylpyrimidine
CID 133295012
4-methyl-N-[[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 133389491

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline?
The IUPAC name of 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline (CID 100759678) is 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline.
What is the SMILES notation for 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline?
The canonical SMILES for 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline is Cc1nc(C)n(C[C@H]2CCCN(c3ccc(N)cc3[N+](=O)[O-])C2)n1.
What is the InChIKey of 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline?
The InChIKey is FASMRCLKQHFFNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-11-18-12(2)21(19-11)10-13-4-3-7-20(9-13)15-6-5-14(17)8-16(15)22(23)24/h5-6,8,13H,3-4,7,9-10,17H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline?
4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline has a molecular weight of 330.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-nitroaniline is sourced from PubChem (CID 100759678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).