[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine

C12H12ClN5O2 — CID 82197772

IUPAC[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C12H12ClN5O2/c13-9-4-3-8(5-11(9)18(19)20)17-12(7-1-2-7)10(6-14)15-16-17/h3-5,7H,1-2,6,14H2
InChIKeyNRFVIZIFTFALPF-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.16
Rot. Bonds4

About [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine

[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine (PubChem CID 82197772) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
PubChem CID82197772
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
SMILESNCc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C1CC1
InChIInChI=1S/C12H12ClN5O2/c13-9-4-3-8(5-11(9)18(19)20)17-12(7-1-2-7)10(6-14)15-16-17/h3-5,7H,1-2,6,14H2
InChIKeyNRFVIZIFTFALPF-UHFFFAOYSA-N
XLogP2.16
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.16
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-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
[5-cyclopropyl-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 82200099
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine
CID 79768021
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
[5-cyclopropyl-1-(4-ethylphenyl)triazol-4-yl]methanamine
CID 82198454
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
[5-cyclopropyl-1-(4-ethoxyphenyl)triazol-4-yl]methanamine
CID 82196033
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
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine?
The IUPAC name of [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine (CID 82197772) is [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine is NCc1nnn(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C1CC1.
What is the InChIKey of [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine?
The InChIKey is NRFVIZIFTFALPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c13-9-4-3-8(5-11(9)18(19)20)17-12(7-1-2-7)10(6-14)15-16-17/h3-5,7H,1-2,6,14H2.
What are the key properties of [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine?
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine has a molecular weight of 293.71 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine is sourced from PubChem (CID 82197772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).