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

C13H16ClN5O2 — CID 94938077

IUPAC[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
SMILESCC(C)(C)c1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)12-10(7-15)16-17-18(12)8-4-5-9(14)11(6-8)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyHAPTZCGODQBIQQ-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.59
Rot. Bonds3

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

[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 94938077) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
PubChem CID94938077
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
SMILESCC(C)(C)c1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN5O2/c1-13(2,3)12-10(7-15)16-17-18(12)8-4-5-9(14)11(6-8)19(20)21/h4-6H,7,15H2,1-3H3
InChIKeyHAPTZCGODQBIQQ-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
1-(4-chloro-3-nitrophenyl)-1,2,4-triazole-3,5-diamine
CID 90029879
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanamine
CID 82196888
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine (CID 94938077) is [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine is CC(C)(C)c1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is HAPTZCGODQBIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-13(2,3)12-10(7-15)16-17-18(12)8-4-5-9(14)11(6-8)19(20)21/h4-6H,7,15H2,1-3H3.
What are the key properties of [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 309.76 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94938077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).