3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole

C16H22ClN3 — CID 115398083

IUPAC3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nnc(CCl)n1CC
InChIInChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeyXUFHDVQZLMQVPU-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.21
Rot. Bonds6

About 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole (PubChem CID 115398083) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
PubChem CID115398083
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
SMILESCCC(C)C(c1ccccc1)c1nnc(CCl)n1CC
InChIInChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeyXUFHDVQZLMQVPU-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.21
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

4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
3-(2-methyl-1-phenylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532770
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228
3-(bromomethyl)-5-(1-phenylpropyl)-4-propan-2-yl-1,2,4-triazole
CID 113302305
(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 61378978
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
3-(chloromethyl)-5-[(2,6-difluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 113302048
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
[4-(2-methoxyethyl)-5-(1-phenylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115395992
2-[[5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 43148602
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole (CID 115398083) is 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole is CCC(C)C(c1ccccc1)c1nnc(CCl)n1CC.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
The InChIKey is XUFHDVQZLMQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-12(3)15(13-9-7-6-8-10-13)16-19-18-14(11-17)20(16)5-2/h6-10,12,15H,4-5,11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole has a molecular weight of 291.83 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole is sourced from PubChem (CID 115398083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).