6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine

C10H13ClN4 — CID 155049497

IUPAC6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
SMILESCC(C)n1cnnc1C1C=CC=C(Cl)N1
InChIInChI=1S/C10H13ClN4/c1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-8,13H,1-2H3
InChIKeyRUGZTLBSUHCTRL-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.14
Rot. Bonds2

About 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine

6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine (PubChem CID 155049497) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine.

Molecular Properties

Compound Name6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
PubChem CID155049497
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
SMILESCC(C)n1cnnc1C1C=CC=C(Cl)N1
InChIInChI=1S/C10H13ClN4/c1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-8,13H,1-2H3
InChIKeyRUGZTLBSUHCTRL-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The IUPAC name of 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine (CID 155049497) is 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine.
What is the SMILES notation for 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The canonical SMILES for 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine is CC(C)n1cnnc1C1C=CC=C(Cl)N1.
What is the InChIKey of 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
The InChIKey is RUGZTLBSUHCTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4/c1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h3-8,13H,1-2H3.
What are the key properties of 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine?
6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine has a molecular weight of 224.69 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,2-dihydropyridine is sourced from PubChem (CID 155049497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).