3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole

C14H14ClN5O — CID 81448567

IUPAC3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(Cn3cc(C(C)Cl)nn3)no2)c1
InChIInChI=1S/C14H14ClN5O/c1-9-4-3-5-11(6-9)14-16-13(18-21-14)8-20-7-12(10(2)15)17-19-20/h3-7,10H,8H2,1-2H3
InChIKeyQMKWXHKWHBUDHO-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.98
Rot. Bonds4

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

3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 81448567) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID81448567
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(Cn3cc(C(C)Cl)nn3)no2)c1
InChIInChI=1S/C14H14ClN5O/c1-9-4-3-5-11(6-9)14-16-13(18-21-14)8-20-7-12(10(2)15)17-19-20/h3-7,10H,8H2,1-2H3
InChIKeyQMKWXHKWHBUDHO-UHFFFAOYSA-N
XLogP2.98
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole (CID 81448567) is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(Cn3cc(C(C)Cl)nn3)no2)c1.
What is the InChIKey of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is QMKWXHKWHBUDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-9-4-3-5-11(6-9)14-16-13(18-21-14)8-20-7-12(10(2)15)17-19-20/h3-7,10H,8H2,1-2H3.
What are the key properties of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole?
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 303.75 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 81448567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).