5-(chloromethyl)-1-phenyl-1,2,4-triazole

C9H8ClN3 — CID 563232

IUPAC5-(chloromethyl)-1-phenyl-1,2,4-triazole
SMILESClCc1ncnn1-c1ccccc1
InChIInChI=1S/C9H8ClN3/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyDPCODPMVVLMMLR-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.01
Rot. Bonds2

About 5-(chloromethyl)-1-phenyl-1,2,4-triazole

5-(chloromethyl)-1-phenyl-1,2,4-triazole (PubChem CID 563232) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 5-(chloromethyl)-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-phenyl-1,2,4-triazole
PubChem CID563232
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name5-(chloromethyl)-1-phenyl-1,2,4-triazole
SMILESClCc1ncnn1-c1ccccc1
InChIInChI=1S/C9H8ClN3/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyDPCODPMVVLMMLR-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1H-1,2,4-triazole
CID 83432
3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
5-(chloromethyl)-1-phenyl-1H-1,2,3,4-tetrazole
CID 2793409
3,5-Dimethyl-4-phenyl-1,2,4-triazole
CID 12216888
(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24701192
2-(4-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile
CID 4613256
3-methyl-1-phenyl-1H-1,2,4-triazol-5-amine
CID 11629673
5-Bromo-1-phenyl-1H-1,2,4-triazole
CID 12217067
1-phenyl-1H-1,2,4-triazol-5-amine
CID 12433689
(1-phenyl-1H-1,2,4-triazol-3-yl)methanol
CID 15707889
[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 52416427

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-phenyl-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1-phenyl-1,2,4-triazole (CID 563232) is 5-(chloromethyl)-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1-phenyl-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1-phenyl-1,2,4-triazole is ClCc1ncnn1-c1ccccc1.
What is the InChIKey of 5-(chloromethyl)-1-phenyl-1,2,4-triazole?
The InChIKey is DPCODPMVVLMMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 5-(chloromethyl)-1-phenyl-1,2,4-triazole?
5-(chloromethyl)-1-phenyl-1,2,4-triazole has a molecular weight of 193.64 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 563232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).