[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C13H16ClN5O2 — CID 115944100

IUPAC[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)9-5-4-8(14)6-10(9)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyKVZQVIVNZRFDPE-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.72
Rot. Bonds3

About [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944100) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944100
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)(C)n1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)9-5-4-8(14)6-10(9)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyKVZQVIVNZRFDPE-UHFFFAOYSA-N
XLogP2.72
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081
[4-tert-butyl-5-(2-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593345
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
CID 117063952
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048987
[4-tert-butyl-5-(2,6-difluoro-3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944116
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115944100) is [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is CC(C)(C)n1c(CN)nnc1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KVZQVIVNZRFDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-13(2,3)18-11(7-15)16-17-12(18)9-5-4-8(14)6-10(9)19(20)21/h4-6H,7,15H2,1-3H3.
What are the key properties of [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 309.76 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).