5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole

C10H18ClN3 — CID 66034116

IUPAC5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CC)CCl
InChIInChI=1S/C10H18ClN3/c1-3-5-14-10(12-8-13-14)6-9(4-2)7-11/h8-9H,3-7H2,1-2H3
InChIKeyMKYJIDABBJCLDV-UHFFFAOYSA-N
MW215.73 g/mol
LogP2.50
Rot. Bonds6

About 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole

5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole (PubChem CID 66034116) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
PubChem CID66034116
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CC)CCl
InChIInChI=1S/C10H18ClN3/c1-3-5-14-10(12-8-13-14)6-9(4-2)7-11/h8-9H,3-7H2,1-2H3
InChIKeyMKYJIDABBJCLDV-UHFFFAOYSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 52.50
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-(3-chloro-2-cyclopentylpropyl)-1-propyl-1,2,4-triazole
CID 112570463
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
1,1,1-trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105002958
3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 83138306
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
1-(5-methylpyrazin-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 105109766
3-methoxy-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 79616250
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
CID 115816507
N,3,4-trimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 105003061
2,3-dimethyl-N-(2-methylpropyl)-4-(2-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 81017156
4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312099

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole (CID 66034116) is 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC(CC)CCl.
What is the InChIKey of 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole?
The InChIKey is MKYJIDABBJCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-3-5-14-10(12-8-13-14)6-9(4-2)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole?
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole has a molecular weight of 215.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 66034116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).