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

C15H20ClN3 — CID 114754349

IUPAC3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
SMILESCCCCCCc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C15H20ClN3/c1-2-3-4-8-11-14-17-18-15(12-16)19(14)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyNTCDANFOMSEALP-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.13
Rot. Bonds7

About 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole (PubChem CID 114754349) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
PubChem CID114754349
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
SMILESCCCCCCc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C15H20ClN3/c1-2-3-4-8-11-14-17-18-15(12-16)19(14)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKeyNTCDANFOMSEALP-UHFFFAOYSA-N
XLogP4.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
1-phenyl-2-tridecylbenzimidazole
CID 24821367
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
3-(chloromethyl)-4-ethyl-5-nonyl-1,2,4-triazole
CID 113302063
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-4-ethyl-5-pentyl-1,2,4-triazole
CID 115398076
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
2-octyl-1-phenylimidazole
CID 70493166

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole (CID 114754349) is 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole is CCCCCCc1nnc(CCl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole?
The InChIKey is NTCDANFOMSEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-2-3-4-8-11-14-17-18-15(12-16)19(14)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3.
What are the key properties of 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 114754349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).