N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C13H16ClN5O2 — CID 66204273

IUPACN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)15-7-9-8-18(17-16-9)12-6-10(19(20)21)4-5-11(12)14/h4-6,8,15H,7H2,1-3H3
InChIKeyWZAMMKADVSNVQK-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.72
Rot. Bonds4

About N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66204273) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66204273
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC NameN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)15-7-9-8-18(17-16-9)12-6-10(19(20)21)4-5-11(12)14/h4-6,8,15H,7H2,1-3H3
InChIKeyWZAMMKADVSNVQK-UHFFFAOYSA-N
XLogP2.72
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66206890
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
CID 113374553
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
N-[[1-(2-bromo-5-chloro-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 104725463
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66204273) is N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1.
What is the InChIKey of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is WZAMMKADVSNVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-13(2,3)15-7-9-8-18(17-16-9)12-6-10(19(20)21)4-5-11(12)14/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 309.76 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).