3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole

C12H11ClN4 — CID 123299111

IUPAC3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole
SMILES[C-]#[N+]C(C)(C)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H11ClN4/c1-12(2,14-3)11-15-10(16-17-11)8-4-6-9(13)7-5-8/h4-7H,1-2H3,(H,15,16,17)
InChIKeyPJNFYQTUGPSIHN-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.28
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole

3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole (PubChem CID 123299111) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole
PubChem CID123299111
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole
SMILES[C-]#[N+]C(C)(C)c1nc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H11ClN4/c1-12(2,14-3)11-15-10(16-17-11)8-4-6-9(13)7-5-8/h4-7H,1-2H3,(H,15,16,17)
InChIKeyPJNFYQTUGPSIHN-UHFFFAOYSA-N
XLogP3.28
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole (CID 123299111) is 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole is [C-]#[N+]C(C)(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole?
The InChIKey is PJNFYQTUGPSIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-12(2,14-3)11-15-10(16-17-11)8-4-6-9(13)7-5-8/h4-7H,1-2H3,(H,15,16,17).
What are the key properties of 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole?
3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole has a molecular weight of 246.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-isocyanopropan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 123299111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).