5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole

C11H16ClN5O — CID 113482931

IUPAC5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(Cl)CC)nn2)n1
InChIInChI=1S/C11H16ClN5O/c1-3-5-10-13-11(18-15-10)7-17-6-9(14-16-17)8(12)4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyXSDAFIHPBGICNZ-UHFFFAOYSA-N
MW269.74 g/mol
LogP2.35
Rot. Bonds6

About 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole

5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 113482931) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
PubChem CID113482931
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(Cl)CC)nn2)n1
InChIInChI=1S/C11H16ClN5O/c1-3-5-10-13-11(18-15-10)7-17-6-9(14-16-17)8(12)4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyXSDAFIHPBGICNZ-UHFFFAOYSA-N
XLogP2.35
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
CID 79529452
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 62399895
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81448656
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420018
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
CID 136573702
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanol
CID 62399582
1-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160964
[1-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458336

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (CID 113482931) is 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(Cn2cc(C(Cl)CC)nn2)n1.
What is the InChIKey of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is XSDAFIHPBGICNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-3-5-10-13-11(18-15-10)7-17-6-9(14-16-17)8(12)4-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 269.74 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 113482931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).