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

C13H16ClN5O2 — CID 66204275

IUPACN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C13H16ClN5O2/c1-9(2)6-15-7-10-8-18(17-16-10)13-5-11(19(20)21)3-4-12(13)14/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyAMDFZQVBEPMSRO-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.57
Rot. Bonds6

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

N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66204275) 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-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66204275
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC NameN-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1
InChIInChI=1S/C13H16ClN5O2/c1-9(2)6-15-7-10-8-18(17-16-10)13-5-11(19(20)21)3-4-12(13)14/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyAMDFZQVBEPMSRO-UHFFFAOYSA-N
XLogP2.57
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.57
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-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66204275) is N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cc([N+](=O)[O-])ccc2Cl)nn1.
What is the InChIKey of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is AMDFZQVBEPMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-9(2)6-15-7-10-8-18(17-16-10)13-5-11(19(20)21)3-4-12(13)14/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 2.57, 6 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-1-amine is sourced from PubChem (CID 66204275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).