5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole

C9H7Cl2N3 — CID 135081190

IUPAC5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
SMILESClC(Cl)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H7Cl2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h1-5,7H,(H,12,13,14)
InChIKeyXXJCVDPZLXSSBH-UHFFFAOYSA-N
MW228.08 g/mol
LogP2.95
Rot. Bonds2

About 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole

5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 135081190) has the molecular formula C9H7Cl2N3 and a molecular weight of 228.08 g/mol. Its IUPAC name is 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
PubChem CID135081190
Molecular FormulaC9H7Cl2N3
Molecular Weight228.08 g/mol
Exact Mass227.00
IUPAC Name5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
SMILESClC(Cl)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H7Cl2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h1-5,7H,(H,12,13,14)
InChIKeyXXJCVDPZLXSSBH-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine
CID 62697473
(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 104904387
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 103501128
3-phenyl-5-(trichloromethyl)-1H-1,2,4-triazole
CID 59302212
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
4-[2-amino-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]phenol
CID 61352789
1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
CID 95046386
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrobromide
CID 146014408
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
3-phenyl-1H-1,2,4-triazole-5-sulfonyl fluoride
CID 23337879

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole (CID 135081190) is 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole is ClC(Cl)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is XXJCVDPZLXSSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3/c10-7(11)9-12-8(13-14-9)6-4-2-1-3-5-6/h1-5,7H,(H,12,13,14).
What are the key properties of 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole?
5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 228.08 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 135081190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).