3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole

C10H18ClN3 — CID 115398228

IUPAC3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C(C)CC
InChIInChI=1S/C10H18ClN3/c1-4-6-14-9(7-11)12-13-10(14)8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyMIBTZSSXUWGBQG-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.94
Rot. Bonds5

About 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole

3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole (PubChem CID 115398228) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
PubChem CID115398228
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1C(C)CC
InChIInChI=1S/C10H18ClN3/c1-4-6-14-9(7-11)12-13-10(14)8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyMIBTZSSXUWGBQG-UHFFFAOYSA-N
XLogP2.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.94
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

(5-butan-2-yl-4-propyl-1,2,4-triazol-3-yl)methanol
CID 115396823
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570
3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
CID 123786733
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
3-(chloromethyl)-4-ethyl-5-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 115398083
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole (CID 115398228) is 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1C(C)CC.
What is the InChIKey of 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole?
The InChIKey is MIBTZSSXUWGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-4-6-14-9(7-11)12-13-10(14)8(3)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole?
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole has a molecular weight of 215.73 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).