2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole

C10H13ClN4O — CID 62401593

IUPAC2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(CCCl)nn2)oc1C
InChIInChI=1S/C10H13ClN4O/c1-7-8(2)16-10(12-7)6-15-5-9(3-4-11)13-14-15/h5H,3-4,6H2,1-2H3
InChIKeySELSJRJFRISLFK-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.71
Rot. Bonds4

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

2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 62401593) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
PubChem CID62401593
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(Cn2cc(CCCl)nn2)oc1C
InChIInChI=1S/C10H13ClN4O/c1-7-8(2)16-10(12-7)6-15-5-9(3-4-11)13-14-15/h5H,3-4,6H2,1-2H3
InChIKeySELSJRJFRISLFK-UHFFFAOYSA-N
XLogP1.71
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.71
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

1-[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580166
[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methanamine
CID 62055660
2-[[4-(Bromomethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 62395122
2-[[4-(2-Bromoethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 62395495
5-Tert-butyl-2-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3-oxazole
CID 62399508
2-[[4-(Chloromethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 62399713
5-Tert-butyl-2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,3-oxazole
CID 62400680
2-[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]ethanol
CID 62402237
2-[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]propan-2-amine
CID 63998335
1-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66194242
1-[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]ethanol
CID 81443815
2-[[4-(1-Chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 81448921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole (CID 62401593) is 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(Cn2cc(CCCl)nn2)oc1C.
What is the InChIKey of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is SELSJRJFRISLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-7-8(2)16-10(12-7)6-15-5-9(3-4-11)13-14-15/h5H,3-4,6H2,1-2H3.
What are the key properties of 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole?
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 240.69 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 62401593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).