3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole

C14H18ClN3O2S — CID 115398659

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O2S/c1-10(2)9-18-13(8-15)16-17-14(18)11-5-4-6-12(7-11)21(3,19)20/h4-7,10H,8-9H2,1-3H3
InChIKeyFHENNBNGMJKDOE-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.74
Rot. Bonds5

About 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole (PubChem CID 115398659) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
PubChem CID115398659
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18ClN3O2S/c1-10(2)9-18-13(8-15)16-17-14(18)11-5-4-6-12(7-11)21(3,19)20/h4-7,10H,8-9H2,1-3H3
InChIKeyFHENNBNGMJKDOE-UHFFFAOYSA-N
XLogP2.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 115399098
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole (CID 115398659) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is FHENNBNGMJKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10(2)9-18-13(8-15)16-17-14(18)11-5-4-6-12(7-11)21(3,19)20/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 327.84 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115398659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).